ID: ALA3100017

Max Phase: Preclinical

Molecular Formula: C21H20F6N2O2

Molecular Weight: 446.39

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(Nc1cccc(C(F)(F)F)c1)N[C@H]1CC[C@H](Oc2cccc(C(F)(F)F)c2)CC1

Standard InChI:  InChI=1S/C21H20F6N2O2/c22-20(23,24)13-3-1-5-16(11-13)29-19(30)28-15-7-9-17(10-8-15)31-18-6-2-4-14(12-18)21(25,26)27/h1-6,11-12,15,17H,7-10H2,(H2,28,29,30)/t15-,17-

Standard InChI Key:  LKTLXEMYWSYREB-JCNLHEQBSA-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: 446.39

Molecular Weight (Monoisotopic): 446.1429

AlogP: 6.24

#Rotatable Bonds: 4

Polar Surface Area: 50.36

Molecular Species: NEUTRAL

HBA: 2

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 13.30

CX Basic pKa:

CX LogP: 5.60

CX LogD: 5.60

Aromatic Rings: 2

Heavy Atoms: 31

QED Weighted: 0.55

Np Likeness Score: -1.18

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