ID: ALA4756752

Max Phase: Preclinical

Molecular Formula: C23H30FN5O2

Molecular Weight: 427.52

Molecule Type: Unknown

Representations

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

Standard InChI:  InChI=1S/C23H30FN5O2/c1-4-18(30)8-6-5-7-9-19(26-21(31)15-29(2)3)22-20(14-25)27-23(28-22)16-10-12-17(24)13-11-16/h10-13,19H,4-9,15H2,1-3H3,(H,26,31)(H,27,28)/t19-/m0/s1

Standard InChI Key:  DRULCKOENDKQCY-IBGZPJMESA-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: 427.52

Molecular Weight (Monoisotopic): 427.2384

AlogP: 3.74

#Rotatable Bonds: 12

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: 7.50

CX LogP: 3.45

CX LogD: 3.09

Aromatic Rings: 2

Heavy Atoms: 31

QED Weighted: 0.50

Np Likeness Score: -0.83

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