ID: ALA4863284

Max Phase: Preclinical

Molecular Formula: C23H25F3N4O2S

Molecular Weight: 478.54

Molecule Type: Unknown

Representations

Canonical SMILES:  O=C(N[C@H](CC1CCNCC1)c1nc(CO)cs1)c1ccc(-c2ccc(C(F)(F)F)cc2)[nH]1

Standard InChI:  InChI=1S/C23H25F3N4O2S/c24-23(25,26)16-3-1-15(2-4-16)18-5-6-19(29-18)21(32)30-20(11-14-7-9-27-10-8-14)22-28-17(12-31)13-33-22/h1-6,13-14,20,27,29,31H,7-12H2,(H,30,32)/t20-/m1/s1

Standard InChI Key:  WHZPZKIAMIABKQ-HXUWFJFHSA-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: 478.54

Molecular Weight (Monoisotopic): 478.1650

AlogP: 4.51

#Rotatable Bonds: 7

Polar Surface Area: 90.04

Molecular Species: BASE

HBA: 5

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.74

CX Basic pKa: 10.35

CX LogP: 2.95

CX LogD: 0.17

Aromatic Rings: 3

Heavy Atoms: 33

QED Weighted: 0.40

Np Likeness Score: -0.87

References

1. Iusupov IR, Curreli F, Spiridonov EA, Markov PO, Ahmed S, Belov DS, Manasova EV, Altieri A, Kurkin AV, Debnath AK..  (2021)  Design of gp120 HIV-1 entry inhibitors by scaffold hopping via isosteric replacements.,  224  [PMID:34246921] [10.1016/j.ejmech.2021.113681]

Source

Source(1):

• Scientific Literature