ID: ALA4467135

Max Phase: Preclinical

Molecular Formula: C35H50N4O6

Molecular Weight: 622.81

Molecule Type: Unknown

Representations

Canonical SMILES:  CCC(=O)CCCCC[C@@H]1NC(=O)[C@H]2CCCCN2C(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](Cc2cc3ccccc3n2OC)CC1=O

Standard InChI:  InChI=1S/C35H50N4O6/c1-5-23(3)32-35(44)38-19-13-12-18-30(38)34(43)36-28(16-9-7-8-15-27(40)6-2)31(41)22-25(33(42)37-32)21-26-20-24-14-10-11-17-29(24)39(26)45-4/h10-11,14,17,20,23,25,28,30,32H,5-9,12-13,15-16,18-19,21-22H2,1-4H3,(H,36,43)(H,37,42)/t23-,25+,28-,30+,32-/m0/s1

Standard InChI Key:  XJEGEVAGSHPOIG-VCELXGRSSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 622.81

Molecular Weight (Monoisotopic): 622.3730

AlogP: 4.16

#Rotatable Bonds: 12

Polar Surface Area: 126.81

Molecular Species: NEUTRAL

HBA: 7

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 11.30

CX Basic pKa:

CX LogP: 4.29

CX LogD: 4.29

Aromatic Rings: 2

Heavy Atoms: 45

QED Weighted: 0.34

Np Likeness Score: 0.99

References

1. Sangwan R, Rajan R, Mandal PK..  (2018)  HDAC as onco target: Reviewing the synthetic approaches with SAR study of their inhibitors.,  158  [PMID:30245394] [10.1016/j.ejmech.2018.08.073]

Source

Source(1):

• Scientific Literature