ID: ALA4642980

Max Phase: Preclinical

Molecular Formula: C38H41FN4OS

Molecular Weight: 620.84

Molecule Type: Unknown

Representations

Canonical SMILES:  O=C(CC1c2ccccc2N=C(SCCCCCN2CCCC2)N1c1ccc(-c2ccc(F)cc2)cc1)NCc1ccccc1

Standard InChI:  InChI=1S/C38H41FN4OS/c39-32-19-15-30(16-20-32)31-17-21-33(22-18-31)43-36(27-37(44)40-28-29-11-3-1-4-12-29)34-13-5-6-14-35(34)41-38(43)45-26-10-2-7-23-42-24-8-9-25-42/h1,3-6,11-22,36H,2,7-10,23-28H2,(H,40,44)

Standard InChI Key:  BFFIZNMTHIORQW-UHFFFAOYSA-N

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

Properties

Molecular Weight: 620.84

Molecular Weight (Monoisotopic): 620.2985

AlogP: 8.75

#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: 8.62

CX LogD: 6.47

Aromatic Rings: 4

Heavy Atoms: 45

QED Weighted: 0.16

Np Likeness Score: -1.10

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