Antimycin A8b

ID: ALA4283629

Chembl Id: CHEMBL4283629

Cas Number: 197791-91-6

PubChem CID: 10098617

Max Phase: Preclinical

Molecular Formula: C27H38N2O9

Molecular Weight: 534.61

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(C)CC[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/C27H38N2O9/c1-14(2)10-11-19-24(38-21(31)12-15(3)4)17(6)37-27(35)22(16(5)36-26(19)34)29-25(33)18-8-7-9-20(23(18)32)28-13-30/h7-9,13-17,19,22,24,32H,10-12H2,1-6H3,(H,28,30)(H,29,33)/t16-,17+,19-,22+,24+/m1/s1

Standard InChI Key:  HLEQYMYKLIYQRC-GFRRLMGDSA-N

Alternative Forms

1. Parent:

   

   ALA4283629

   Antimycin A8b

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: 534.61

Molecular Weight (Monoisotopic): 534.2577

AlogP: 2.95

#Rotatable Bonds: 10

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: 4.35

CX LogD: 4.10

Aromatic Rings: 1

Heavy Atoms: 38

QED Weighted: 0.18

Np Likeness Score: 1.00

References

1. Granchi C..  (2018)  ATP citrate lyase (ACLY) inhibitors: An anti-cancer strategy at the crossroads of glucose and lipid metabolism.,  157  [PMID:30195238] [10.1016/j.ejmech.2018.09.001]

Source

Source(1):

• Scientific Literature