N-(4-fluorobenzyl)-2-(2-[(5-(dimethylamino)pentyl]thio)-3-phenyl-3,4-dihydroquinazolin-4-yl)acetamide

ID: ALA4636176

PubChem CID: 156013682

Max Phase: Preclinical

Molecular Formula: C30H35FN4OS

Molecular Weight: 518.70

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CN(C)CCCCCSC1=Nc2ccccc2C(CC(=O)NCc2ccc(F)cc2)N1c1ccccc1

Standard InChI:  InChI=1S/C30H35FN4OS/c1-34(2)19-9-4-10-20-37-30-33-27-14-8-7-13-26(27)28(35(30)25-11-5-3-6-12-25)21-29(36)32-22-23-15-17-24(31)18-16-23/h3,5-8,11-18,28H,4,9-10,19-22H2,1-2H3,(H,32,36)

Standard InChI Key:  PHCQGGRAPRAJDV-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4636176

   ---

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: 518.70

Molecular Weight (Monoisotopic): 518.2516

AlogP: 6.55

#Rotatable Bonds: 11

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: 6.56

CX LogD: 4.20

Aromatic Rings: 3

Heavy Atoms: 37

QED Weighted: 0.29

Np Likeness Score: -1.15

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