ID: ALA4760209

Max Phase: Preclinical

Molecular Formula: C23H24FN5O2S

Molecular Weight: 453.54

Molecule Type: Unknown

Representations

Canonical SMILES:  CCC(=O)CCCCC[C@H](NC(=O)c1cncs1)c1[nH]c(-c2ccc(F)cc2)nc1C#N

Standard InChI:  InChI=1S/C23H24FN5O2S/c1-2-17(30)6-4-3-5-7-18(28-23(31)20-13-26-14-32-20)21-19(12-25)27-22(29-21)15-8-10-16(24)11-9-15/h8-11,13-14,18H,2-7H2,1H3,(H,27,29)(H,28,31)/t18-/m0/s1

Standard InChI Key:  CVDCDYPZZIBFOG-SFHVURJKSA-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: 453.54

Molecular Weight (Monoisotopic): 453.1635

AlogP: 4.94

#Rotatable Bonds: 11

Polar Surface Area: 111.53

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 9.99

CX Basic pKa: 1.38

CX LogP: 4.20

CX LogD: 4.20

Aromatic Rings: 3

Heavy Atoms: 32

QED Weighted: 0.40

Np Likeness Score: -0.88

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