ID: ALA4746267

Max Phase: Preclinical

Molecular Formula: C28H36FN5O2

Molecular Weight: 493.63

Molecule Type: Unknown

Representations

Canonical SMILES:  CCC(=O)CCCCC[C@H](NC(=O)[C@H]1CC12CCN(C)CC2)c1[nH]c(-c2ccccc2F)nc1C#N

Standard InChI:  InChI=1S/C28H36FN5O2/c1-3-19(35)9-5-4-6-12-23(32-27(36)21-17-28(21)13-15-34(2)16-14-28)25-24(18-30)31-26(33-25)20-10-7-8-11-22(20)29/h7-8,10-11,21,23H,3-6,9,12-17H2,1-2H3,(H,31,33)(H,32,36)/t21-,23+/m1/s1

Standard InChI Key:  KVQDFPCKXYVWSX-GGAORHGYSA-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: 493.63

Molecular Weight (Monoisotopic): 493.2853

AlogP: 4.91

#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: 9.56

CX Basic pKa: 8.76

CX LogP: 3.82

CX LogD: 2.69

Aromatic Rings: 2

Heavy Atoms: 36

QED Weighted: 0.43

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