antimycin

ID: ALA211501

Chembl Id: CHEMBL211501

Cas Number: 1397-94-0

PubChem CID: 14957

Product Number: A486685

Max Phase: Preclinical

Molecular Formula: C28H40N2O9

Molecular Weight: 548.63

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCCCC[C@H]1C(=O)O[C@H](C)[C@H](NC(=O)c2cccc(NC=O)c2O)C(=O)O[C@@H](C)[C@@H]1OC(=O)CC(C)C

Standard InChI:  InChI=1S/C28H40N2O9/c1-6-7-8-9-11-20-25(39-22(32)14-16(2)3)18(5)38-28(36)23(17(4)37-27(20)35)30-26(34)19-12-10-13-21(24(19)33)29-15-31/h10,12-13,15-18,20,23,25,33H,6-9,11,14H2,1-5H3,(H,29,31)(H,30,34)/t17-,18+,20-,23+,25+/m1/s1

Standard InChI Key:  UIFFUZWRFRDZJC-SBOOETFBSA-N

Alternative Forms

1. Parent:

   

   ALA211501

   ANTIMYCIN A

Molecule Features

Natural Product: Yes

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 548.63

Molecular Weight (Monoisotopic): 548.2734

AlogP: 3.48

#Rotatable Bonds: 12

Polar Surface Area: 157.33

Molecular Species: NEUTRAL

HBA: 9

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 11

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 7.51

CX Basic pKa: ┄

CX LogP: 4.95

CX LogD: 4.70

Aromatic Rings: 1

Heavy Atoms: 39

QED Weighted: 0.12

Np Likeness Score: 0.96

References

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Source

Source(5):

• Scientific Literature
• PubChem BioAssays
• DrugMatrix
• Harvard Malaria Screening
• Gene Expression Atlas Compounds