(S)-5-methyl-N-(5-(4-methylpiperazin-1-yl)chroman-3-yl)-2-phenyl-2H-1,2,3-triazole-4-carboxamide

ID: ALA2069403

Chembl Id: CHEMBL2069403

PubChem CID: 25056788

Max Phase: Preclinical

Molecular Formula: C24H28N6O2

Molecular Weight: 432.53

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1nn(-c2ccccc2)nc1C(=O)N[C@@H]1COc2cccc(N3CCN(C)CC3)c2C1

Standard InChI:  InChI=1S/C24H28N6O2/c1-17-23(27-30(26-17)19-7-4-3-5-8-19)24(31)25-18-15-20-21(9-6-10-22(20)32-16-18)29-13-11-28(2)12-14-29/h3-10,18H,11-16H2,1-2H3,(H,25,31)/t18-/m0/s1

Standard InChI Key:  WHEVXUDXFKTGQS-SFHVURJKSA-N

Alternative Forms

1. Parent:

   

   ALA2069403

   5-methyl-N-[(3S)-5-(4-methylpiperazin-1-yl)-3,4-dihydro-2H-chromen-3-yl]-2-phenyltriazole-4-carboxamide

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

Calculated Properties

Molecular Weight: 432.53

Molecular Weight (Monoisotopic): 432.2274

AlogP: 2.06

#Rotatable Bonds: 4

Polar Surface Area: 75.52

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 11.58

CX Basic pKa: 7.68

CX LogP: 2.40

CX LogD: 1.94

Aromatic Rings: 3

Heavy Atoms: 32

QED Weighted: 0.68

Np Likeness Score: -1.36

References

1. Kers I, Csjernyik G, Macsari I, Nylöf M, Sandberg L, Skogholm K, Bueters T, Eriksson AB, Oerther S, Lund PE, Venyike E, Nyström JE, Besidski Y..  (2012)  Structure and activity relationship in the (S)-N-chroman-3-ylcarboxamide series of voltage-gated sodium channel blockers.,  22  (17): [PMID:22832315] [10.1016/j.bmcl.2012.06.105]

2. Mark Wenlock and Nicholas Tomkinson. Experimental in vitro DMPK and physicochemical data on a set of publicly disclosed compounds,  [10.6019/CHEMBL3301361]

Source

Source(2):

• Scientific Literature
• AstraZeneca Deposited Data