Antimycin A

ID: ALA5193844

Chembl Id: CHEMBL5193844

PubChem CID: 168286629

Max Phase: Preclinical

Molecular Formula: C28H40N2O7

Molecular Weight: 516.64

Names and Identifiers

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

Standard InChI:  InChI=1S/C28H40N2O7/c1-6-7-9-19-22(32)13-17(4)25(23(33)14-18(5)27(19)37-24(34)12-16(2)3)30-28(36)20-10-8-11-21(26(20)35)29-15-31/h8,10-11,15-19,25,27,35H,6-7,9,12-14H2,1-5H3,(H,29,31)(H,30,36)/t17-,18+,19-,25-,27-/m0/s1

Standard InChI Key:  QGAHUKBERHKJQC-ORJLWCBESA-N

Alternative Forms

1. Parent:

   

   ALA5193844

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 516.64

Molecular Weight (Monoisotopic): 516.2836

AlogP: 4.03

#Rotatable Bonds: 10

Polar Surface Area: 138.87

Molecular Species: NEUTRAL

HBA: 7

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 7.51

CX Basic pKa: ┄

CX LogP: 5.12

CX LogD: 4.88

Aromatic Rings: 1

Heavy Atoms: 37

QED Weighted: 0.24

Np Likeness Score: 0.62

References

1. Negi A, Murphy PV..  (2021)  Development of Mcl-1 inhibitors for cancer therapy.,  210  [PMID:33333396] [10.1016/j.ejmech.2020.113038]

Source

Source(1):

• Scientific Literature