ID: ALA5198000

Max Phase: Preclinical

Molecular Formula: C32H39ClN4O6

Molecular Weight: 611.14

Representations

Canonical SMILES:  C[C@H](O)C(=O)CCCCC[C@@H]1NC(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](c2ccc(Cl)cc2)NC1=O

Standard InChI:  InChI=1S/C32H39ClN4O6/c1-20(38)27(39)13-7-3-6-11-24-29(40)36-28(22-14-16-23(33)17-15-22)31(42)35-25(19-21-9-4-2-5-10-21)32(43)37-18-8-12-26(37)30(41)34-24/h2,4-5,9-10,14-17,20,24-26,28,38H,3,6-8,11-13,18-19H2,1H3,(H,34,41)(H,35,42)(H,36,40)/t20-,24-,25-,26+,28-/m0/s1

Standard InChI Key:  FGVXHGRGMJIEGV-IUCVVGBRSA-N

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

Properties

Molecular Weight: 611.14

Molecular Weight (Monoisotopic): 610.2558

AlogP: 2.61

#Rotatable Bonds: 10

Polar Surface Area: 144.91

Molecular Species: NEUTRAL

HBA: 6

HBD: 4

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 10.39

CX Basic pKa:

CX LogP: 2.82

CX LogD: 2.82

Aromatic Rings: 2

Heavy Atoms: 43

QED Weighted: 0.30

Np Likeness Score: 0.53

References

1. Qiu X, Zhu L, Wang H, Tan Y, Yang Z, Yang L, Wan L..  (2021)  From natural products to HDAC inhibitors: An overview of drug discovery and design strategy.,  52  [PMID:34826681] [10.1016/j.bmc.2021.116510]

Source

Source(1):

• Scientific Literature