(S)-4-(6-chloro-2,3-dihydro-1H-inden-1-yl)-7,8-dimethoxyquinazoline

ID: ALA3601563

Chembl Id: CHEMBL3601563

PubChem CID: 122185011

Max Phase: Preclinical

Molecular Formula: C20H18ClNO2

Molecular Weight: 339.82

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccc2c([C@H]3CCc4ccc(Cl)cc43)nccc2c1OC

Standard InChI:  InChI=1S/C20H18ClNO2/c1-23-18-8-7-14-16(20(18)24-2)9-10-22-19(14)15-6-4-12-3-5-13(21)11-17(12)15/h3,5,7-11,15H,4,6H2,1-2H3/t15-/m0/s1

Standard InChI Key:  RORWDTCBTBGWNA-HNNXBMFYSA-N

Alternative Forms

1. Parent:

   

   ALA3601563

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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: 339.82

Molecular Weight (Monoisotopic): 339.1026

AlogP: 4.98

#Rotatable Bonds: 3

Polar Surface Area: 31.35

Molecular Species: NEUTRAL

HBA: 3

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 4.97

CX LogP: 4.59

CX LogD: 4.59

Aromatic Rings: 3

Heavy Atoms: 24

QED Weighted: 0.67

Np Likeness Score: 0.10

References

1. Humphrey JM, Yang E, Ende CWa, Arnold EP, Head JL, Jenkinson S, Lebel LA, Liras S, Pandit J, Samas B, Vajdos F, Simons SP, Evdokimov A, Mansour M, Menniti FS.  (2014)  Small-molecule phosphodiesterase probes: discovery of potent and selective CNS-penetrable quinazoline inhibitors of PDE1,  5  (9): [10.1039/C4MD00113C]

Source

Source(1):

• Scientific Literature