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

ID: ALA4648577

PubChem CID: 156021056

Max Phase: Preclinical

Molecular Formula: C36H38F2N4OS

Molecular Weight: 612.79

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CN(C)CCCCCSC1=Nc2ccccc2C(CC(=O)NCc2ccc(F)cc2)N1c1ccc(-c2ccc(F)cc2)cc1

Standard InChI:  InChI=1S/C36H38F2N4OS/c1-41(2)22-6-3-7-23-44-36-40-33-9-5-4-8-32(33)34(24-35(43)39-25-26-10-16-29(37)17-11-26)42(36)31-20-14-28(15-21-31)27-12-18-30(38)19-13-27/h4-5,8-21,34H,3,6-7,22-25H2,1-2H3,(H,39,43)

Standard InChI Key:  MGJWWKFNLMFMAB-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4648577

   ---

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: 612.79

Molecular Weight (Monoisotopic): 612.2734

AlogP: 8.35

#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: 8.35

CX LogD: 5.99

Aromatic Rings: 4

Heavy Atoms: 44

QED Weighted: 0.16

Np Likeness Score: -0.99

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