rac-3-(2-Amino-4-oxo-7-(4-(3-phenylpropyl)phenyl)-3-((tetrahydrofuran-2-yl)methyl)-3,4-dihydroquinazolin-5-yl)propanoic acid

ID: ALA4228072

Chembl Id: CHEMBL4228072

PubChem CID: 145968177

Max Phase: Preclinical

Molecular Formula: C31H33N3O4

Molecular Weight: 511.62

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Nc1nc2cc(-c3ccc(CCCc4ccccc4)cc3)cc(CCC(=O)O)c2c(=O)n1CC1CCCO1

Standard InChI:  InChI=1S/C31H33N3O4/c32-31-33-27-19-25(23-13-11-22(12-14-23)9-4-8-21-6-2-1-3-7-21)18-24(15-16-28(35)36)29(27)30(37)34(31)20-26-10-5-17-38-26/h1-3,6-7,11-14,18-19,26H,4-5,8-10,15-17,20H2,(H2,32,33)(H,35,36)

Standard InChI Key:  MYJBZTCPVQPNGD-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4228072

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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: 511.62

Molecular Weight (Monoisotopic): 511.2471

AlogP: 5.02

#Rotatable Bonds: 10

Polar Surface Area: 107.44

Molecular Species: ACID

HBA: 6

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 3.91

CX Basic pKa: 4.99

CX LogP: 4.94

CX LogD: 2.91

Aromatic Rings: 4

Heavy Atoms: 38

QED Weighted: 0.31

Np Likeness Score: -0.22

References

1. Rasina D, Stakanovs G, Borysov OV, Pantelejevs T, Bobrovs R, Kanepe-Lapsa I, Tars K, Jaudzems K, Jirgensons A..  (2018)  2-Aminoquinazolin-4(3H)-one based plasmepsin inhibitors with improved hydrophilicity and selectivity.,  26  (9): [PMID:29636223] [10.1016/j.bmc.2018.04.012]

2. Das B, Baidya ATK, Mathew AT, Yadav AK, Kumar R..  (2022)  Structural modification aimed for improving solubility of lead compounds in early phase drug discovery.,  56  [PMID:35033884] [10.1016/j.bmc.2022.116614]

Source

Source(1):

• Scientific Literature