Sodium 4-[2-({6-Fluoro-2-[({[3-(methyloxy)phenyl]methyl}-amino)carbonyl]-4-oxo-3,4-dihydroquinazolin-5-yl}oxy)ethyl]-benzoate

ID: ALA3359092

Chembl Id: CHEMBL3359092

PubChem CID: 136379641

Max Phase: Preclinical

Molecular Formula: C26H21FN3NaO6

Molecular Weight: 491.48

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1cccc(CNC(=O)c2nc3ccc(F)c(OCCc4ccc(C(=O)[O-])cc4)c3c(=O)[nH]2)c1.[Na+]

Standard InChI:  InChI=1S/C26H22FN3O6.Na/c1-35-18-4-2-3-16(13-18)14-28-25(32)23-29-20-10-9-19(27)22(21(20)24(31)30-23)36-12-11-15-5-7-17(8-6-15)26(33)34;/h2-10,13H,11-12,14H2,1H3,(H,28,32)(H,33,34)(H,29,30,31);/q;+1/p-1

Standard InChI Key:  DEPXYYKSBCPEJS-UHFFFAOYSA-M

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: 491.48

Molecular Weight (Monoisotopic): 491.1493

AlogP: 3.32

#Rotatable Bonds: 9

Polar Surface Area: 130.61

Molecular Species: ACID

HBA: 6

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 9

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 4.20

CX Basic pKa: 0.89

CX LogP: 3.37

CX LogD: 0.09

Aromatic Rings: 4

Heavy Atoms: 36

QED Weighted: 0.33

Np Likeness Score: -0.94

References

1. Nara H, Sato K, Naito T, Mototani H, Oki H, Yamamoto Y, Kuno H, Santou T, Kanzaki N, Terauchi J, Uchikawa O, Kori M..  (2014)  Discovery of novel, highly potent, and selective quinazoline-2-carboxamide-based matrix metalloproteinase (MMP)-13 inhibitors without a zinc binding group using a structure-based design approach.,  57  (21): [PMID:25264600] [10.1021/jm500981k]

Source

Source(1):

• Scientific Literature