ID: ALA4741084

Max Phase: Preclinical

Molecular Formula: C27H34FN5O2

Molecular Weight: 479.60

Molecule Type: Unknown

Representations

Canonical SMILES:  CCC(=O)CCCCC[C@H](NC(=O)C12CCN(CC1)CC2)c1[nH]c(-c2ccc(F)cc2)nc1C#N

Standard InChI:  InChI=1S/C27H34FN5O2/c1-2-21(34)6-4-3-5-7-22(31-26(35)27-12-15-33(16-13-27)17-14-27)24-23(18-29)30-25(32-24)19-8-10-20(28)11-9-19/h8-11,22H,2-7,12-17H2,1H3,(H,30,32)(H,31,35)/t22-/m0/s1

Standard InChI Key:  FQSIZHDZZSZOAZ-QFIPXVFZSA-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: 479.60

Molecular Weight (Monoisotopic): 479.2697

AlogP: 4.66

#Rotatable Bonds: 11

Polar Surface Area: 101.88

Molecular Species: BASE

HBA: 5

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 10.02

CX Basic pKa: 8.79

CX LogP: 3.87

CX LogD: 2.70

Aromatic Rings: 2

Heavy Atoms: 35

QED Weighted: 0.46

Np Likeness Score: -0.42

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