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

ID: ALA4642220

PubChem CID: 156017018

Max Phase: Preclinical

Molecular Formula: C38H40F2N4OS

Molecular Weight: 638.83

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(CC1c2ccccc2N=C(SCCCCCN2CCCC2)N1c1ccc(-c2ccc(F)cc2)cc1)NCc1ccc(F)cc1

Standard InChI:  InChI=1S/C38H40F2N4OS/c39-31-16-10-28(11-17-31)27-41-37(45)26-36-34-8-2-3-9-35(34)42-38(46-25-7-1-4-22-43-23-5-6-24-43)44(36)33-20-14-30(15-21-33)29-12-18-32(40)19-13-29/h2-3,8-21,36H,1,4-7,22-27H2,(H,41,45)

Standard InChI Key:  YTQJUUBQSXZMTL-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4642220

   ---

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: 638.83

Molecular Weight (Monoisotopic): 638.2891

AlogP: 8.89

#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: 9.57

CX LogP: 8.76

CX LogD: 6.61

Aromatic Rings: 4

Heavy Atoms: 46

QED Weighted: 0.16

Np Likeness Score: -1.06

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