ID: ALA4748244

Max Phase: Preclinical

Molecular Formula: C28H38FN5O3

Molecular Weight: 511.64

Molecule Type: Unknown

Representations

Canonical SMILES:  CCC(=O)CCCCC[C@H](NC(=O)[C@H]1CC12CCN(C)CC2)c1[nH]c(-c2ccc(F)cc2)nc1C(N)=O

Standard InChI:  InChI=1S/C28H38FN5O3/c1-3-20(35)7-5-4-6-8-22(31-27(37)21-17-28(21)13-15-34(2)16-14-28)23-24(25(30)36)33-26(32-23)18-9-11-19(29)12-10-18/h9-12,21-22H,3-8,13-17H2,1-2H3,(H2,30,36)(H,31,37)(H,32,33)/t21-,22+/m1/s1

Standard InChI Key:  SAJWMIHNHHGFQV-YADHBBJMSA-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: 511.64

Molecular Weight (Monoisotopic): 511.2959

AlogP: 4.13

#Rotatable Bonds: 12

Polar Surface Area: 121.18

Molecular Species: BASE

HBA: 5

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 9.35

CX Basic pKa: 8.79

CX LogP: 2.79

CX LogD: 1.69

Aromatic Rings: 2

Heavy Atoms: 37

QED Weighted: 0.37

Np Likeness Score: -0.28

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