ID: ALA4796175

Max Phase: Preclinical

Molecular Formula: C25H33FN4O4

Molecular Weight: 472.56

Molecule Type: Unknown

Representations

Canonical SMILES:  CCC(=O)CCCCC[C@H](NC(=O)C1CCOCC1)c1[nH]c(-c2ccc(F)cc2)nc1C(N)=O

Standard InChI:  InChI=1S/C25H33FN4O4/c1-2-19(31)6-4-3-5-7-20(28-25(33)17-12-14-34-15-13-17)21-22(23(27)32)30-24(29-21)16-8-10-18(26)11-9-16/h8-11,17,20H,2-7,12-15H2,1H3,(H2,27,32)(H,28,33)(H,29,30)/t20-/m0/s1

Standard InChI Key:  UNZNVKKXXYZTJE-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: 472.56

Molecular Weight (Monoisotopic): 472.2486

AlogP: 3.83

#Rotatable Bonds: 12

Polar Surface Area: 127.17

Molecular Species: NEUTRAL

HBA: 5

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 9.35

CX Basic pKa: 2.78

CX LogP: 2.97

CX LogD: 2.97

Aromatic Rings: 2

Heavy Atoms: 34

QED Weighted: 0.40

Np Likeness Score: -0.52

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