2-chloro-1-(4-(4-(methylamino)-6-(((3-(methylsulfonyl)phenyl)(phenyl)methyl)amino)-1,3,5-triazin-2-yl)piperazin-1-yl)ethan-1-one

ID: ALA5206882

Chembl Id: CHEMBL5206882

PubChem CID: 168295421

Max Phase: Preclinical

Molecular Formula: C24H28ClN7O3S

Molecular Weight: 530.05

Names and Identifiers

Canonical SMILES:  CNc1nc(NC(c2ccccc2)c2cccc(S(C)(=O)=O)c2)nc(N2CCN(C(=O)CCl)CC2)n1

Standard InChI:  InChI=1S/C24H28ClN7O3S/c1-26-22-28-23(30-24(29-22)32-13-11-31(12-14-32)20(33)16-25)27-21(17-7-4-3-5-8-17)18-9-6-10-19(15-18)36(2,34)35/h3-10,15,21H,11-14,16H2,1-2H3,(H2,26,27,28,29,30)

Standard InChI Key:  YYSSEVWBRCVTPB-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5206882

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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: 530.05

Molecular Weight (Monoisotopic): 529.1663

AlogP: 2.41

#Rotatable Bonds: 8

Polar Surface Area: 120.42

Molecular Species: BASE

HBA: 9

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 12.80

CX Basic pKa: 8.77

CX LogP: 2.91

CX LogD: 1.61

Aromatic Rings: 3

Heavy Atoms: 36

QED Weighted: 0.42

Np Likeness Score: -1.56

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