ID: ALA4782188

Max Phase: Preclinical

Molecular Formula: C24H29N5O3S

Molecular Weight: 467.60

Molecule Type: Unknown

Representations

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

Standard InChI:  InChI=1S/C24H29N5O3S/c1-3-17(30)12-8-5-9-13-18(27-23(31)19-14-26-15-33-19)20-21(24(32)25-2)29-22(28-20)16-10-6-4-7-11-16/h4,6-7,10-11,14-15,18H,3,5,8-9,12-13H2,1-2H3,(H,25,32)(H,27,31)(H,28,29)

Standard InChI Key:  PLHIZHDQYPUMEN-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: 467.60

Molecular Weight (Monoisotopic): 467.1991

AlogP: 4.29

#Rotatable Bonds: 12

Polar Surface Area: 116.84

Molecular Species: NEUTRAL

HBA: 6

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 9.27

CX Basic pKa: 2.74

CX LogP: 3.28

CX LogD: 3.27

Aromatic Rings: 3

Heavy Atoms: 33

QED Weighted: 0.34

Np Likeness Score: -0.47

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