(E)-N-(2-(3-(but-3-ynyl)-3H-diazirin-3-yl)ethyl)-4-(3-(4-(4-morpholino-6-styryl-1,3,5-triazin-2-ylamino)phenyl)ureido)benzamide

ID: ALA4783316

Chembl Id: CHEMBL4783316

PubChem CID: 132138269

Max Phase: Preclinical

Molecular Formula: C36H36N10O3

Molecular Weight: 656.75

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  C#CCCC1(CCNC(=O)c2ccc(NC(=O)Nc3ccc(Nc4nc(/C=C/c5ccccc5)nc(N5CCOCC5)n4)cc3)cc2)N=N1

Standard InChI:  InChI=1S/C36H36N10O3/c1-2-3-19-36(44-45-36)20-21-37-32(47)27-10-12-29(13-11-27)39-35(48)40-30-16-14-28(15-17-30)38-33-41-31(18-9-26-7-5-4-6-8-26)42-34(43-33)46-22-24-49-25-23-46/h1,4-18H,3,19-25H2,(H,37,47)(H2,39,40,48)(H,38,41,42,43)/b18-9+

Standard InChI Key:  HUILLWXCIFCAJF-GIJQJNRQSA-N

Alternative Forms

1. Parent:

   

   ALA4783316

   ---

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: 656.75

Molecular Weight (Monoisotopic): 656.2972

AlogP: 5.96

#Rotatable Bonds: 13

Polar Surface Area: 158.12

Molecular Species: NEUTRAL

HBA: 10

HBD: 4

#RO5 Violations: 2

HBA (Lipinski): 13

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 11.40

CX Basic pKa: 5.37

CX LogP: 7.19

CX LogD: 7.18

Aromatic Rings: 4

Heavy Atoms: 49

QED Weighted: 0.13

Np Likeness Score: -1.08

References

1. Zhang L,Qu Z,Wu J,Yao S,Zhang Q,Zhang T,Mo L,Yao Q,Xu Y,Chen R.  (2021)  SARs of a novel series of s-triazine compounds targeting vimentin to induce methuotic phenotype.,  214  [PMID:33550185] [10.1016/j.ejmech.2021.113188]

Source

Source(1):

• Scientific Literature