Name: BM213 acetate
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HIT ID:HIT218801738
Cas No:
Common Name:BM213 acetate
alias:BM213 acetate(2891606-02-1 Free base)
IUPAC:(2S)-2-[(2R)-2-[(2S)-2-[(2S)-2-[(2S)-2-{[(2S)-1-[(2S)-6-amino-2-[(2S)-2-acetamido-3-phenylpropanamido]hexanoyl]pyrrolidin-2-yl]formamido}-4-methylpentanamido]propanamido]propanamido]propanamido]-5-carbamimidamidopentanoic acid; acetic acid
IUPAC:(2S)-2-[(2R)-2-[(2S)-2-[(2S)-2-[(2S)-2-{[(2S)-1-[(2S)-6-amino-2-[(2S)-2-acetamido-3-phenylpropanamido]hexanoyl]pyrrolidin-2-yl]formamido}-4-methylpentanamido]propanamido]propanamido]propanamido]-5-carbamimidamidopentanoic acid; acetic acid
InChI key:INYOKCACNJMMPL-CCIRLZATSA-N

Molecular Formula:C45H74N12O12
Molecular Weight:975.159
Hydrogen Bond Donor (HBD):
Hydrogen Bond Acceptor (HBA):
LogP:
SMILES:CC(O)=O.CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccccc1)NC(C)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@H](C)C(=O)N[C@@H](CCCNC(N)=N)C(O)=O
SMILES:CC(O)=O.CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccccc1)NC(C)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@H](C)C(=O)N[C@@H](CCCNC(N)=N)C(O)=O

BM213 acetate is a selective C5aR1 agonist with antitumor activity that induces C5aR1-mediated calcium mobilization and pERK1/2 signaling.

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