ID: ALA4759472

Max Phase: Preclinical

Molecular Formula: C29H38FN5O2

Molecular Weight: 507.65

Molecule Type: Unknown

Representations

Canonical SMILES:  CCC(=O)CCCCC[C@H](NC(=O)[C@H]1CC12CCN(CC)CC2)c1[nH]c(-c2ccc(F)cc2)nc1C#N

Standard InChI:  InChI=1S/C29H38FN5O2/c1-3-22(36)8-6-5-7-9-24(33-28(37)23-18-29(23)14-16-35(4-2)17-15-29)26-25(19-31)32-27(34-26)20-10-12-21(30)13-11-20/h10-13,23-24H,3-9,14-18H2,1-2H3,(H,32,34)(H,33,37)/t23-,24+/m1/s1

Standard InChI Key:  BCFDVKOJXXCTFO-RPWUZVMVSA-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: 507.65

Molecular Weight (Monoisotopic): 507.3010

AlogP: 5.30

#Rotatable Bonds: 12

Polar Surface Area: 101.88

Molecular Species: BASE

HBA: 5

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 10.05

CX Basic pKa: 9.07

CX LogP: 4.21

CX LogD: 2.80

Aromatic Rings: 2

Heavy Atoms: 37

QED Weighted: 0.38

Np Likeness Score: -0.58

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