N-(2-cyano-3-(3-methyl-4-oxo-3,4-dihydroquinazolin-6-ylamino)phenyl)propane-1-sulfonamide

ID: ALA3236464

Chembl Id: CHEMBL3236464

PubChem CID: 60197316

Max Phase: Preclinical

Molecular Formula: C19H19N5O3S

Molecular Weight: 397.46

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCS(=O)(=O)Nc1cccc(Nc2ccc3ncn(C)c(=O)c3c2)c1C#N

Standard InChI:  InChI=1S/C19H19N5O3S/c1-3-9-28(26,27)23-18-6-4-5-17(15(18)11-20)22-13-7-8-16-14(10-13)19(25)24(2)12-21-16/h4-8,10,12,22-23H,3,9H2,1-2H3

Standard InChI Key:  VBLJFIYCXZTIPN-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3236464

   N-{2-Cyano-3-[(3-Methyl-4-Oxo-3,4-Dihydroquinazolin-6-Yl)amino]phenyl}propane-1-Sulfonamide

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: 397.46

Molecular Weight (Monoisotopic): 397.1209

AlogP: 2.70

#Rotatable Bonds: 6

Polar Surface Area: 116.88

Molecular Species: ACID

HBA: 7

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 6.24

CX Basic pKa: 6.88

CX LogP: 1.65

CX LogD: 1.44

Aromatic Rings: 3

Heavy Atoms: 28

QED Weighted: 0.66

Np Likeness Score: -1.75

References

1. Wenglowsky S, Ren L, Grina J, Hansen JD, Laird ER, Moreno D, Dinkel V, Gloor SL, Hastings G, Rana S, Rasor K, Sturgis HL, Voegtli WC, Vigers G, Willis B, Mathieu S, Rudolph J..  (2014)  Highly potent and selective 3-N-methylquinazoline-4(3H)-one based inhibitors of B-Raf(V600E) kinase.,  24  (8): [PMID:24675381] [10.1016/j.bmcl.2014.03.007]

Source

Source(1):

• Scientific Literature