ID: ALA4754763

Max Phase: Preclinical

Molecular Formula: C24H30FN5O2

Molecular Weight: 439.54

Molecule Type: Unknown

Representations

Canonical SMILES:  CCC(=O)CCCCC[C@H](NC(=O)C1CN(C)C1)c1[nH]c(-c2ccc(F)cc2)nc1C#N

Standard InChI:  InChI=1S/C24H30FN5O2/c1-3-19(31)7-5-4-6-8-20(28-24(32)17-14-30(2)15-17)22-21(13-26)27-23(29-22)16-9-11-18(25)12-10-16/h9-12,17,20H,3-8,14-15H2,1-2H3,(H,27,29)(H,28,32)/t20-/m0/s1

Standard InChI Key:  QQGKDRSESGQPHS-FQEVSTJZSA-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: 439.54

Molecular Weight (Monoisotopic): 439.2384

AlogP: 3.74

#Rotatable Bonds: 11

Polar Surface Area: 101.88

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 9.99

CX Basic pKa: 7.79

CX LogP: 3.47

CX LogD: 2.93

Aromatic Rings: 2

Heavy Atoms: 32

QED Weighted: 0.52

Np Likeness Score: -0.65

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