1-Butyl-3-[1-(6,7-dimethoxy-quinazolin-4-yl)-piperidin-4-yl]-urea

ID: ALA26984

Chembl Id: CHEMBL26984

Cas Number: 59184-78-0

PubChem CID: 71953

Max Phase: Phase

Molecular Formula: C20H29N5O3

Molecular Weight: 387.48

Molecule Type: Small molecule

Names and Identifiers

Synonyms: Buquineran | Buquineran|59184-78-0|BDPU|AWC1VMS3HC|1-Butyl-3-(1-(6,7-dimethoxy-4-quinazolinyl)-4-piperidyl)urea|1-Butyl-3-(1-(6,7-dimethoxyquinazolin-4-yl)piperidin-4-yl)urea|1-butyl-3-[1-(6,7-dimethoxyquinazolin-4-yl)piperidin-4-yl]urea|Buquineranum|Buquineranum [INN-Latin]|Buquineran [INN:BAN]|UNII-AWC1VMS3HC|BRN 0717450|UK-14275|BUQUINERAN [INN]|BUQUINERAN [MART.]|5-25-13-00341 (Beilstein Handbook Reference)|CHEMBL26984|SCHEMBL783795|DTXSID30207924|Urea, 1-butyl-3-(1-(6,7-dimethoxyquinazolin-Show More⌵

Canonical SMILES:  CCCCNC(=O)NC1CCN(c2ncnc3cc(OC)c(OC)cc23)CC1

Standard InChI:  InChI=1S/C20H29N5O3/c1-4-5-8-21-20(26)24-14-6-9-25(10-7-14)19-15-11-17(27-2)18(28-3)12-16(15)22-13-23-19/h11-14H,4-10H2,1-3H3,(H2,21,24,26)

Standard InChI Key:  CPZHDDGPHQRMEJ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA26984

   BUQUINERAN

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: Yes

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 387.48

Molecular Weight (Monoisotopic): 387.2270

AlogP: 2.72

#Rotatable Bonds: 7

Polar Surface Area: 88.61

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 5.39

CX LogP: 2.06

CX LogD: 2.05

Aromatic Rings: 2

Heavy Atoms: 28

QED Weighted: 0.71

Np Likeness Score: -1.32

References

1. Davey D, Erhardt PW, Lumma WC, Wiggins J, Sullivan M, Pang D, Cantor E..  (1987)  Cardiotonic agents. 1. Novel 8-aryl-substituted imidazo[1,2-a]- and -[1,5-a]pyridines and imidazo[1,5-a]pyridinones as potential positive inotropic agents.,  30  (8): [PMID:3039131] [10.1021/jm00391a012]

2. Erhardt PW..  (1987)  In search of the digitalis replacement.,  30  (2): [PMID:3027335] [10.1021/jm00385a001]

3. USP Dictionary of USAN and International Names (2010 edition) and USAN registrations 2007-date, 

4. Ellen Van Damme.  (2021)  Screening of ~5500 FDA-approved drugs and clinical candidates for anti-SARS-CoV-2 activity,  [10.6019/CHEMBL4651402]

Source

Source(3):

• Scientific Literature
• USP Dictionary of USAN and International Drug Names
• IMI-CARE SARS-CoV-2 Data