3-(3-chloro-5-methylphenyl)-6-(3-fluoro-2-hydroxyphenyl)-N,7-dimethyl-N-(pyrrolidin-2-ylmethyl)-3,4-dihydroquinazoline-4-carboxamide

ID: ALA4783565

Chembl Id: CHEMBL4783565

PubChem CID: 162666722

Max Phase: Preclinical

Molecular Formula: C29H30ClFN4O2

Molecular Weight: 521.04

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1cc(Cl)cc(N2C=Nc3cc(C)c(-c4cccc(F)c4O)cc3C2C(=O)N(C)CC2CCCN2)c1

Standard InChI:  InChI=1S/C29H30ClFN4O2/c1-17-10-19(30)13-21(11-17)35-16-33-26-12-18(2)23(22-7-4-8-25(31)28(22)36)14-24(26)27(35)29(37)34(3)15-20-6-5-9-32-20/h4,7-8,10-14,16,20,27,32,36H,5-6,9,15H2,1-3H3

Standard InChI Key:  FGVUWBKWBAZBPK-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4783565

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 521.04

Molecular Weight (Monoisotopic): 520.2041

AlogP: 5.90

#Rotatable Bonds: 5

Polar Surface Area: 68.17

Molecular Species: BASE

HBA: 5

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 8.23

CX Basic pKa: 10.56

CX LogP: 4.59

CX LogD: 3.76

Aromatic Rings: 3

Heavy Atoms: 37

QED Weighted: 0.44

Np Likeness Score: -0.35

References

1. Zhao J,Wang S,Han S,Kim SH,Kusnetzow AK,Nguyen J,Rico-Bautista E,Tan H,Betz SF,Scott Struthers R,Zhu Y.  (2020)  Discovery of nonpeptide 3,4-dihydroquinazoline-4-carboxamides as potent and selective sst2 agonists.,  30  (17.0): [PMID:32738999] [10.1016/j.bmcl.2020.127391]

2. Zhao J,Wang S,Han S,Kim SH,Kusnetzow AK,Nguyen J,Rico-Bautista E,Tan H,Betz SF,Scott Struthers R,Zhu Y.  (2020)  Discovery of nonpeptide 3,4-dihydroquinazoline-4-carboxamides as potent and selective sst2 agonists.,  30  (17.0): [PMID:32738999] [10.1016/j.bmcl.2020.127391]

Source

Source(1):

• Scientific Literature