ID: ALA4761973

Max Phase: Preclinical

Molecular Formula: C30H39N7O2

Molecular Weight: 529.69

Molecule Type: Unknown

Representations

Canonical SMILES:  CCC(=O)CCCCC[C@H](NC(=O)[C@H]1CC12CCN(C)CC2)c1[nH]c(-c2ccc3nn(C)cc3c2)nc1C#N

Standard InChI:  InChI=1S/C30H39N7O2/c1-4-22(38)8-6-5-7-9-25(33-29(39)23-17-30(23)12-14-36(2)15-13-30)27-26(18-31)32-28(34-27)20-10-11-24-21(16-20)19-37(3)35-24/h10-11,16,19,23,25H,4-9,12-15,17H2,1-3H3,(H,32,34)(H,33,39)/t23-,25+/m1/s1

Standard InChI Key:  CSAXKBIVUGNWAI-NOZRDPDXSA-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: 529.69

Molecular Weight (Monoisotopic): 529.3165

AlogP: 4.65

#Rotatable Bonds: 11

Polar Surface Area: 119.70

Molecular Species: BASE

HBA: 7

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 9.96

CX Basic pKa: 8.82

CX LogP: 3.55

CX LogD: 2.36

Aromatic Rings: 3

Heavy Atoms: 39

QED Weighted: 0.35

Np Likeness Score: -0.40

References

1. Clausen DJ,Liu J,Yu W,Duffy JL,Chung CC,Myers RW,Klein DJ,Fells J,Holloway K,Wu J,Wu G,Howell BJ,Barnard RJO,Kozlowski J.  (2020)  Development of a selective HDAC inhibitor aimed at reactivating the HIV latent reservoir.,  30  (17.0): [PMID:32738976] [10.1016/j.bmcl.2020.127367]

Source

Source(1):

• Scientific Literature