ID: ALA3100002

Max Phase: Preclinical

Molecular Formula: C19H20FN3O4

Molecular Weight: 373.38

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(Nc1ccc([N+](=O)[O-])cc1)N[C@H]1CC[C@H](Oc2ccc(F)cc2)CC1

Standard InChI:  InChI=1S/C19H20FN3O4/c20-13-1-9-17(10-2-13)27-18-11-5-15(6-12-18)22-19(24)21-14-3-7-16(8-4-14)23(25)26/h1-4,7-10,15,18H,5-6,11-12H2,(H2,21,22,24)/t15-,18-

Standard InChI Key:  GYTOVXSJLMFOHX-RZDIXWSQSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 373.38

Molecular Weight (Monoisotopic): 373.1438

AlogP: 4.25

#Rotatable Bonds: 5

Polar Surface Area: 93.50

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 12.45

CX Basic pKa:

CX LogP: 3.93

CX LogD: 3.93

Aromatic Rings: 2

Heavy Atoms: 27

QED Weighted: 0.61

Np Likeness Score: -1.51

References

1. Chen T, Takrouri K, Hee-Hwang S, Rana S, Yefidoff-Freedman R, Halperin J, Natarajan A, Morisseau C, Hammock B, Chorev M, Aktas BH..  (2013)  Explorations of substituted urea functionality for the discovery of new activators of the heme-regulated inhibitor kinase.,  56  (23): [PMID:24261904] [10.1021/jm400793v]

Source

Source(1):

• Scientific Literature