ID: ALA5291446

Max Phase: Preclinical

Molecular Formula: C24H24N4O2

Molecular Weight: 400.48

Representations

Canonical SMILES:  O=C1CNCc2cc(/C=C/C(=O)N3C[C@H]4CC(c5ccccc5)=C[C@H]4C3)cnc2N1

Standard InChI:  InChI=1S/C24H24N4O2/c29-22-13-25-12-19-8-16(11-26-24(19)27-22)6-7-23(30)28-14-20-9-18(10-21(20)15-28)17-4-2-1-3-5-17/h1-9,11,20-21,25H,10,12-15H2,(H,26,27,29)/b7-6+/t20-,21+/m0/s1

Standard InChI Key:  UULBQCKUHGVINR-GELBITPBSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 400.48

Molecular Weight (Monoisotopic): 400.1899

AlogP: 2.70

#Rotatable Bonds: 3

Polar Surface Area: 74.33

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 11.73

CX Basic pKa: 6.14

CX LogP: 1.92

CX LogD: 1.90

Aromatic Rings: 2

Heavy Atoms: 30

QED Weighted: 0.78

Np Likeness Score: -0.07

References

1. Rana P, Ghouse SM, Akunuri R, Madhavi YV, Chopra S, Nanduri S..  (2020)  FabI (enoyl acyl carrier protein reductase) - A potential broad spectrum therapeutic target and its inhibitors.,  208  [PMID:32883635] [10.1016/j.ejmech.2020.112757]

Source

Source(1):

• Scientific Literature