1-(5-(4-((1H-indazol-6-yl)amino)-6-(methylamino)-1,3,5-triazin-2-yl)-2,5-diazabicyclo[2.2.1]heptan-2-yl)-2-chloroethan-1-one

ID: ALA5207244

Chembl Id: CHEMBL5207244

PubChem CID: 168294629

Max Phase: Preclinical

Molecular Formula: C18H20ClN9O

Molecular Weight: 413.87

Names and Identifiers

Canonical SMILES:  CNc1nc(Nc2ccc3cn[nH]c3c2)nc(N2CC3CC2CN3C(=O)CCl)n1

Standard InChI:  InChI=1S/C18H20ClN9O/c1-20-16-23-17(22-11-3-2-10-7-21-26-14(10)4-11)25-18(24-16)28-9-12-5-13(28)8-27(12)15(29)6-19/h2-4,7,12-13H,5-6,8-9H2,1H3,(H,21,26)(H2,20,22,23,24,25)

Standard InChI Key:  KLZGQQTVXLAGEN-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5207244

   ---

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: 413.87

Molecular Weight (Monoisotopic): 413.1479

AlogP: 1.56

#Rotatable Bonds: 5

Polar Surface Area: 114.96

Molecular Species: NEUTRAL

HBA: 8

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 10

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 12.38

CX Basic pKa: 7.51

CX LogP: 1.86

CX LogD: 1.47

Aromatic Rings: 3

Heavy Atoms: 29

QED Weighted: 0.54

Np Likeness Score: -1.38

References

1. Li L, Su M, Lu W, Song H, Liu J, Wen X, Suo Y, Qi J, Luo X, Zhou YB, Liao XH, Li J, Lu X..  (2022)  Triazine-Based Covalent DNA-Encoded Libraries for Discovery of Covalent Inhibitors of Target Proteins.,  13  (10.0): [PMID:36262386] [10.1021/acsmedchemlett.2c00127]

Source

Source(1):

• Scientific Literature