ID: ALA4793558

Max Phase: Preclinical

Molecular Formula: C27H33N5O4S

Molecular Weight: 523.66

Molecule Type: Unknown

Representations

Canonical SMILES:  CCC(=O)CCCCCC(NC(=O)c1cncs1)c1[nH]c(-c2ccccc2)nc1C(=O)N1CCOCC1

Standard InChI:  InChI=1S/C27H33N5O4S/c1-2-20(33)11-7-4-8-12-21(29-26(34)22-17-28-18-37-22)23-24(27(35)32-13-15-36-16-14-32)31-25(30-23)19-9-5-3-6-10-19/h3,5-6,9-10,17-18,21H,2,4,7-8,11-16H2,1H3,(H,29,34)(H,30,31)

Standard InChI Key:  WWUHRAHHBCTRRW-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: 523.66

Molecular Weight (Monoisotopic): 523.2253

AlogP: 4.41

#Rotatable Bonds: 12

Polar Surface Area: 117.28

Molecular Species: NEUTRAL

HBA: 7

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 10.20

CX Basic pKa: 2.73

CX LogP: 3.28

CX LogD: 3.28

Aromatic Rings: 3

Heavy Atoms: 37

QED Weighted: 0.34

Np Likeness Score: -0.84

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