ID: ALA4765128

Max Phase: Preclinical

Molecular Formula: C32H40N6O3

Molecular Weight: 556.71

Molecule Type: Unknown

Representations

Canonical SMILES:  CCC(=O)CCCCC[C@H](NC(=O)[C@H]1CC12CCN(C)CC2)c1[nH]c(-c2cc3ccccc3nc2OC)nc1C#N

Standard InChI:  InChI=1S/C32H40N6O3/c1-4-22(39)11-6-5-7-13-26(35-30(40)24-19-32(24)14-16-38(2)17-15-32)28-27(20-33)34-29(37-28)23-18-21-10-8-9-12-25(21)36-31(23)41-3/h8-10,12,18,24,26H,4-7,11,13-17,19H2,1-3H3,(H,34,37)(H,35,40)/t24-,26+/m1/s1

Standard InChI Key:  CGJSRVMMOVKPAO-RSXGOPAZSA-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: 556.71

Molecular Weight (Monoisotopic): 556.3162

AlogP: 5.32

#Rotatable Bonds: 12

Polar Surface Area: 124.00

Molecular Species: BASE

HBA: 7

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 9

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 9.47

CX Basic pKa: 8.74

CX LogP: 4.25

CX LogD: 3.14

Aromatic Rings: 3

Heavy Atoms: 41

QED Weighted: 0.29

Np Likeness Score: -0.29

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