Name: DBCO-(PEG2-VC-PAB-MMAE)2
Rating: 5 (10 reviews)

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HIT ID:HIT212667597
Cas No:2259318-55-1
常用名:DBCO-(PEG2-VC-PAB-MMAE)2
IUPAC:{4-[(2S)-2-[(2S)-2-(3-{2-[2-(4-{2-azatricyclo[10.4.0.0^{4,9}]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl}-N-{2-[2-(2-{[(1S)-1-{[(1S)-4-(carbamoylamino)-1-({4-[({[(1S)-1-{[(1S)-1-{[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-2-{[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]carbamoyl}-1-methoxy-2-methylethyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl](methyl)carbamoyl}-2-methylpropyl]carbamoyl}-2-methylpropyl](methyl)carbamoyl}oxy)methyl]phenyl}carbamoyl)butyl]carbamoyl}-2-methylpropyl]carbamoyl}ethoxy)ethoxy]ethyl}-4-oxobutanamido)ethoxy]ethoxy}propanamido)-3-methylbutanamido]-5-(carbamoylamino)pentanamido]phenyl}methyl N-[(1S)-1-{[(1S)-1-{[(3R,4R,5S)-1-[(2S)-2-[(1R,2R)-2-{[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]carbamoyl}-1-methoxy-2-methylethyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl](methyl)carbamoyl}-2-methylpropyl]carbamoyl}-2-methylpropyl]-N-methylcarbamate
IUPAC:{4-[(2S)-2-[(2S)-2-(3-{2-[2-(4-{2-azatricyclo[10.4.0.0^{4,9}]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl}-N-{2-[2-(2-{[(1S)-1-{[(1S)-4-(carbamoylamino)-1-({4-[({[(1S)-1-{[(1S)-1-{[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-2-{[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]carbamoyl}-1-methoxy-2-methylethyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl](methyl)carbamoyl}-2-methylpropyl]carbamoyl}-2-methylpropyl](methyl)carbamoyl}oxy)methyl]phenyl}carbamoyl)butyl]carbamoyl}-2-methylpropyl]carbamoyl}ethoxy)ethoxy]ethyl}-4-oxobutanamido)ethoxy]ethoxy}propanamido)-3-methylbutanamido]-5-(carbamoylamino)pentanamido]phenyl}methyl N-[(1S)-1-{[(1S)-1-{[(3R,4R,5S)-1-[(2S)-2-[(1R,2R)-2-{[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]carbamoyl}-1-methoxy-2-methylethyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl](methyl)carbamoyl}-2-methylpropyl]carbamoyl}-2-methylpropyl]-N-methylcarbamate
InChI key:VVUBUMFIIJDYES-VRRJACBRSA-N

分子式:C149H224N22O32
分子量:2835.553
氢键供体数 (HBD):16
氢键受体数 (HBA):30
LogP:8.957526
SMILES:[H][C@]([C@@H](C)CC)([C@@H](CC(=O)N1CCC[C@@]1([H])[C@H](OC)[C@@H](C)C(=O)N[C@H](C)[C@@H](O)c1ccccc1)OC)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)C(=O)OCc1ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](NC(=O)CCOCCOCCN(CCOCCOCCC(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCNC(N)=O)C(=O)Nc2ccc(COC(=O)N(C)[C@@H](C(C)C)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@]([H])([C@@H](C)CC)[C@@H](CC(=O)N3CCC[C@@]3([H])[C@H](OC)[C@@H](C)C(=O)N[C@H](C)[C@@H](O)c3ccccc3)OC)cc2)C(=O)CCC(=O)N2Cc3ccccc3C#Cc3ccccc23)C(C)C)cc1)C(C)C
SMILES:[H][C@]([C@@H](C)CC)([C@@H](CC(=O)N1CCC[C@@]1([H])[C@H](OC)[C@@H](C)C(=O)N[C@H](C)[C@@H](O)c1ccccc1)OC)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)C(=O)OCc1ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](NC(=O)CCOCCOCCN(CCOCCOCCC(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCNC(N)=O)C(=O)Nc2ccc(COC(=O)N(C)[C@@H](C(C)C)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@]([H])([C@@H](C)CC)[C@@H](CC(=O)N3CCC[C@@]3([H])[C@H](OC)[C@@H](C)C(=O)N[C@H](C)[C@@H](O)c3ccccc3)OC)cc2)C(=O)CCC(=O)N2Cc3ccccc3C#Cc3ccccc23)C(C)C)cc1)C(C)C

DBCO-(PEG2-VC-PAB-MMAE)2 consists of Monomethyl auristatin E (MMAE), a toxin payload in antibody-drug conjugate [1], conjugated to the cleavable linker DBCO-(PEG2-VC-PAB)2. MMAE, a potent tubulin inhibitor, serves as the cytotoxic component in this formulation.

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