1-(4-(4-(5-((4-(methylsulfonyl)piperazin-1-yl)methyl)thiophen-2-yl)-6-morpholino-1,3,5-triazin-2-yl)phenyl)-3-(1H-pyrazol-5-yl)urea

ID: ALA5272452

Chembl Id: CHEMBL5272452

Max Phase: Preclinical

Molecular Formula: C27H32N10O4S2

Molecular Weight: 624.75

Names and Identifiers

Canonical SMILES:  CS(=O)(=O)N1CCN(Cc2ccc(-c3nc(-c4ccc(NC(=O)Nc5ccn[nH]5)cc4)nc(N4CCOCC4)n3)s2)CC1

Standard InChI:  InChI=1S/C27H32N10O4S2/c1-43(39,40)37-12-10-35(11-13-37)18-21-6-7-22(42-21)25-31-24(32-26(33-25)36-14-16-41-17-15-36)19-2-4-20(5-3-19)29-27(38)30-23-8-9-28-34-23/h2-9H,10-18H2,1H3,(H3,28,29,30,34,38)

Standard InChI Key:  HGFWFEHZQQWXSB-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5272452

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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

Calculated Properties

Molecular Weight: 624.75

Molecular Weight (Monoisotopic): 624.2049

AlogP: 2.55

#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: 8.80

CX Basic pKa: 5.89

CX LogP: 3.23

CX LogD: 3.20

Aromatic Rings: 4

Heavy Atoms: 43

QED Weighted: 0.27

Np Likeness Score: -2.14

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