ID: ALA29434

Max Phase: Preclinical

Molecular Formula: C20H20N6O3

Molecular Weight: 392.42

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1ccc(-n2c(C(=O)Nc3nn[nH]n3)c(OC(C)C)c3ccccc32)cc1

Standard InChI:  InChI=1S/C20H20N6O3/c1-12(2)29-18-15-6-4-5-7-16(15)26(13-8-10-14(28-3)11-9-13)17(18)19(27)21-20-22-24-25-23-20/h4-12H,1-3H3,(H2,21,22,23,24,25,27)

Standard InChI Key:  NPOKKFJYMVHFBO-UHFFFAOYSA-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: 392.42

Molecular Weight (Monoisotopic): 392.1597

AlogP: 3.19

#Rotatable Bonds: 6

Polar Surface Area: 106.95

Molecular Species: ACID

HBA: 7

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 9

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 5.16

CX Basic pKa:

CX LogP: 3.76

CX LogD: 2.24

Aromatic Rings: 4

Heavy Atoms: 29

QED Weighted: 0.52

Np Likeness Score: -1.29

References

1. Unangst PC, Connor DT, Stabler SR, Weikert RJ, Carethers ME, Kennedy JA, Thueson DO, Chestnut JC, Adolphson RL, Conroy MC..  (1989)  Novel indolecarboxamidotetrazoles as potential antiallergy agents.,  32  (6): [PMID:2470904] [10.1021/jm00126a036]

Source

Source(1):

• Scientific Literature