ID: ALA4759693

Max Phase: Preclinical

Molecular Formula: C32H40N6O2

Molecular Weight: 540.71

Molecule Type: Unknown

Representations

Canonical SMILES:  CCC(=O)CCCCC[C@H](NC(=O)[C@H]1CC12CCN(C)CC2)c1[nH]c(-c2ccc3nc(C)ccc3c2)nc1C#N

Standard InChI:  InChI=1S/C32H40N6O2/c1-4-24(39)8-6-5-7-9-27(36-31(40)25-19-32(25)14-16-38(3)17-15-32)29-28(20-33)35-30(37-29)23-12-13-26-22(18-23)11-10-21(2)34-26/h10-13,18,25,27H,4-9,14-17,19H2,1-3H3,(H,35,37)(H,36,40)/t25-,27+/m1/s1

Standard InChI Key:  UJNLAQJFBHIMQO-VPUSJEBWSA-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: 540.71

Molecular Weight (Monoisotopic): 540.3213

AlogP: 5.62

#Rotatable Bonds: 11

Polar Surface Area: 114.77

Molecular Species: BASE

HBA: 6

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 9.99

CX Basic pKa: 8.83

CX LogP: 4.04

CX LogD: 2.84

Aromatic Rings: 3

Heavy Atoms: 40

QED Weighted: 0.30

Np Likeness Score: -0.34

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