ID: ALA4742036

Max Phase: Preclinical

Molecular Formula: C23H27N5O3S

Molecular Weight: 453.57

Molecule Type: Unknown

Representations

Canonical SMILES:  CCC(=O)CCCCCC(NC(=O)c1cncs1)c1[nH]c(-c2ccccc2)nc1C(N)=O

Standard InChI:  InChI=1S/C23H27N5O3S/c1-2-16(29)11-7-4-8-12-17(26-23(31)18-13-25-14-32-18)19-20(21(24)30)28-22(27-19)15-9-5-3-6-10-15/h3,5-6,9-10,13-14,17H,2,4,7-8,11-12H2,1H3,(H2,24,30)(H,26,31)(H,27,28)

Standard InChI Key:  IWHILOQIJOWDKF-UHFFFAOYSA-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: 453.57

Molecular Weight (Monoisotopic): 453.1835

AlogP: 4.03

#Rotatable Bonds: 12

Polar Surface Area: 130.83

Molecular Species: NEUTRAL

HBA: 6

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 9.31

CX Basic pKa: 2.74

CX LogP: 3.05

CX LogD: 3.05

Aromatic Rings: 3

Heavy Atoms: 32

QED Weighted: 0.36

Np Likeness Score: -0.50

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