ID: ALA1482878

Max Phase: Preclinical

Molecular Formula: C21H13FN4O3

Molecular Weight: 388.36

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(C1=NN[C@@H]2C(=O)N(c3cccc(F)c3)C(=O)[C@H]12)c1ccc2ccccc2n1

Standard InChI:  InChI=1S/C21H13FN4O3/c22-12-5-3-6-13(10-12)26-20(28)16-17(24-25-18(16)21(26)29)19(27)15-9-8-11-4-1-2-7-14(11)23-15/h1-10,16,18,25H/t16-,18+/m1/s1

Standard InChI Key:  OZGDKMAFVLIRSB-AEFFLSMTSA-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: 388.36

Molecular Weight (Monoisotopic): 388.0972

AlogP: 2.07

#Rotatable Bonds: 3

Polar Surface Area: 91.73

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 9.48

CX Basic pKa: 0.20

CX LogP: 3.10

CX LogD: 3.09

Aromatic Rings: 3

Heavy Atoms: 29

QED Weighted: 0.55

Np Likeness Score: -1.25

References

1. PubChem BioAssay data set, 

2. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays