ID: ALA4781191

Max Phase: Preclinical

Molecular Formula: C24H32FN5O3

Molecular Weight: 457.55

Molecule Type: Unknown

Representations

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

Standard InChI:  InChI=1S/C24H32FN5O3/c1-3-18(31)7-5-4-6-8-19(27-24(33)16-13-30(2)14-16)20-21(22(26)32)29-23(28-20)15-9-11-17(25)12-10-15/h9-12,16,19H,3-8,13-14H2,1-2H3,(H2,26,32)(H,27,33)(H,28,29)/t19-/m0/s1

Standard InChI Key:  QXMVYSCRIRLZNR-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: 457.55

Molecular Weight (Monoisotopic): 457.2489

AlogP: 2.96

#Rotatable Bonds: 12

Polar Surface Area: 121.18

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: 7.78

CX LogP: 2.30

CX LogD: 1.92

Aromatic Rings: 2

Heavy Atoms: 33

QED Weighted: 0.42

Np Likeness Score: -0.49

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