ID: ALA5282212

Max Phase: Preclinical

Molecular Formula: C31H34N10O4S2

Molecular Weight: 674.81

Representations

Canonical SMILES:  CS(=O)(=O)N1CCN(Cc2ccc(-c3nc(-c4ccc(NC(=O)Nc5ccc6[nH]ncc6c5)cc4)nc(N4CCOCC4)n3)s2)CC1

Standard InChI:  InChI=1S/C31H34N10O4S2/c1-47(43,44)41-12-10-39(11-13-41)20-25-7-9-27(46-25)29-35-28(36-30(37-29)40-14-16-45-17-15-40)21-2-4-23(5-3-21)33-31(42)34-24-6-8-26-22(18-24)19-32-38-26/h2-9,18-19H,10-17,20H2,1H3,(H,32,38)(H2,33,34,42)

Standard InChI Key:  ICRBTXCCGGMHJF-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 674.81

Molecular Weight (Monoisotopic): 674.2206

AlogP: 3.70

#Rotatable Bonds: 8

Polar Surface Area: 161.57

Molecular Species: NEUTRAL

HBA: 11

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 14

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 11.20

CX Basic pKa: 5.89

CX LogP: 4.35

CX LogD: 4.34

Aromatic Rings: 5

Heavy Atoms: 47

QED Weighted: 0.22

Np Likeness Score: -2.08

References

1. Xu S, Luo L, Sun X, Yang Y, Guo Q, Jiang Z, Wu Y..  (2023)  Design, synthesis and antitumor activity of novel thiophene- triazine derivatives bearing arylurea unit as potent PI3K/mTOR inhibitorss.,  78  [PMID:36599263] [10.1016/j.bmc.2022.117133]

Source

Source(1):

• Scientific Literature