N-benzyl-2-(2-([5-(dimethylamino)pentyl]thio)-3-(4'-fluoro-[1,1'-biphenyl]-4-yl)-3,4-dihydroquinazolin-4-yl)acetamide

ID: ALA4632832

PubChem CID: 156010637

Max Phase: Preclinical

Molecular Formula: C36H39FN4OS

Molecular Weight: 594.80

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CN(C)CCCCCSC1=Nc2ccccc2C(CC(=O)NCc2ccccc2)N1c1ccc(-c2ccc(F)cc2)cc1

Standard InChI:  InChI=1S/C36H39FN4OS/c1-40(2)23-9-4-10-24-43-36-39-33-14-8-7-13-32(33)34(25-35(42)38-26-27-11-5-3-6-12-27)41(36)31-21-17-29(18-22-31)28-15-19-30(37)20-16-28/h3,5-8,11-22,34H,4,9-10,23-26H2,1-2H3,(H,38,42)

Standard InChI Key:  BEBQCGDGOGLAMW-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4632832

   ---

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: 594.80

Molecular Weight (Monoisotopic): 594.2829

AlogP: 8.21

#Rotatable Bonds: 12

Polar Surface Area: 47.94

Molecular Species: BASE

HBA: 5

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: 9.79

CX LogP: 8.21

CX LogD: 5.85

Aromatic Rings: 4

Heavy Atoms: 43

QED Weighted: 0.17

Np Likeness Score: -1.02

References

1. Nam Y, Ryu KD, Jang C, Moon YH, Kim M, Ko D, Chung KS, Gandini MA, Lee KT, Zamponi GW, Lee JY..  (2020)  Synthesis and cytotoxic effects of 2-thio-3,4-dihydroquinazoline derivatives as novel T-type calcium channel blockers.,  28  (11): [PMID:32327350] [10.1016/j.bmc.2020.115491]

Source

Source(1):

• Scientific Literature