ID: ALA4761318

Max Phase: Preclinical

Molecular Formula: C27H36N6O3S

Molecular Weight: 524.69

Molecule Type: Unknown

Representations

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

Standard InChI:  InChI=1S/C27H36N6O3S/c1-4-20(34)13-9-6-10-14-21(30-26(35)22-17-28-18-37-22)23-24(27(36)29-15-16-33(2)3)32-25(31-23)19-11-7-5-8-12-19/h5,7-8,11-12,17-18,21H,4,6,9-10,13-16H2,1-3H3,(H,29,36)(H,30,35)(H,31,32)

Standard InChI Key:  DPINOTMBVJNBFU-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: 524.69

Molecular Weight (Monoisotopic): 524.2570

AlogP: 4.23

#Rotatable Bonds: 15

Polar Surface Area: 120.08

Molecular Species: NEUTRAL

HBA: 7

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 9.26

CX Basic pKa: 8.47

CX LogP: 3.03

CX LogD: 2.15

Aromatic Rings: 3

Heavy Atoms: 37

QED Weighted: 0.26

Np Likeness Score: -0.72

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