N-((S)-2-aminopropyl)-7-chloro-3-(3,5-dimethylphenyl)-6-(3-hydroxyphenyl)-N-methyl-3,4-dihydroquinazoline-4-carboxamide

ID: ALA4789268

Chembl Id: CHEMBL4789268

PubChem CID: 140762468

Max Phase: Preclinical

Molecular Formula: C27H29ClN4O2

Molecular Weight: 477.01

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1cc(C)cc(N2C=Nc3cc(Cl)c(-c4cccc(O)c4)cc3C2C(=O)N(C)C[C@H](C)N)c1

Standard InChI:  InChI=1S/C27H29ClN4O2/c1-16-8-17(2)10-20(9-16)32-15-30-25-13-24(28)22(19-6-5-7-21(33)11-19)12-23(25)26(32)27(34)31(4)14-18(3)29/h5-13,15,18,26,33H,14,29H2,1-4H3/t18-,26?/m0/s1

Standard InChI Key:  JEZABFIGBDYTFL-MDYZWHIJSA-N

Alternative Forms

1. Parent:

   

   ALA4789268

   ---

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: 477.01

Molecular Weight (Monoisotopic): 476.1979

AlogP: 5.36

#Rotatable Bonds: 5

Polar Surface Area: 82.16

Molecular Species: BASE

HBA: 5

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 9.93

CX Basic pKa: 9.24

CX LogP: 4.57

CX LogD: 3.11

Aromatic Rings: 3

Heavy Atoms: 34

QED Weighted: 0.52

Np Likeness Score: -0.32

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, Markison S, Kim SH, Han S, Chen M, Kusnetzow AK, Rico-Bautista E, Johns M, Luo R, Struthers RS, Madan A, Zhu Y, Betz SF..  (2023)  Discovery of Paltusotine (CRN00808), a Potent, Selective, and Orally Bioavailable Non-peptide SST2 Agonist.,  14  (1.0): [PMID:36655128] [10.1021/acsmedchemlett.2c00431]

Source

Source(1):

• Scientific Literature