N1-isobutyl-N3-((2-phenylthiazol-4-yl)methyl)benzene-1,3-diamine

ID: ALA5280334

Chembl Id: CHEMBL5280334

Max Phase: Preclinical

Molecular Formula: C20H23N3S

Molecular Weight: 337.49

Names and Identifiers

Canonical SMILES:  CC(C)CNc1cccc(NCc2csc(-c3ccccc3)n2)c1

Standard InChI:  InChI=1S/C20H23N3S/c1-15(2)12-21-17-9-6-10-18(11-17)22-13-19-14-24-20(23-19)16-7-4-3-5-8-16/h3-11,14-15,21-22H,12-13H2,1-2H3

Standard InChI Key:  AJDVLGWBKFTJLC-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5280334

   ---

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: 337.49

Molecular Weight (Monoisotopic): 337.1613

AlogP: 5.49

#Rotatable Bonds: 7

Polar Surface Area: 36.95

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 3

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 5.36

CX LogP: 4.65

CX LogD: 4.65

Aromatic Rings: 3

Heavy Atoms: 24

QED Weighted: 0.60

Np Likeness Score: -1.65

References

1. Zhao W, Sun X, Shi L, Cai SZ, Ma ZR..  (2022)  Discovery of novel analogs of KHS101 as transforming acidic coiled coil containing protein 3 (TACC3) inhibitors for the treatment of glioblastoma.,  244  [PMID:36332551] [10.1016/j.ejmech.2022.114874]

Source

Source(1):

• Scientific Literature