ID: ALA4644825

Max Phase: Preclinical

Molecular Formula: C25H27N7O3S2

Molecular Weight: 537.67

Molecule Type: Unknown

Representations

Canonical SMILES:  CCS(=O)(=O)N1CCN(c2ccc(C#CC(C)(O)c3nccs3)cc2Nc2ncnc3[nH]ccc23)CC1

Standard InChI:  InChI=1S/C25H27N7O3S2/c1-3-37(34,35)32-13-11-31(12-14-32)21-5-4-18(6-8-25(2,33)24-27-10-15-36-24)16-20(21)30-23-19-7-9-26-22(19)28-17-29-23/h4-5,7,9-10,15-17,33H,3,11-14H2,1-2H3,(H2,26,28,29,30)

Standard InChI Key:  ZQFKSMVNRHIYQR-UHFFFAOYSA-N

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

Properties

Molecular Weight: 537.67

Molecular Weight (Monoisotopic): 537.1617

AlogP: 2.89

#Rotatable Bonds: 6

Polar Surface Area: 127.34

Molecular Species: NEUTRAL

HBA: 9

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 11.46

CX Basic pKa: 5.64

CX LogP: 2.54

CX LogD: 2.54

Aromatic Rings: 4

Heavy Atoms: 37

QED Weighted: 0.32

Np Likeness Score: -1.48

References

1. Zhu Y, Ma Y, Zu W, Song J, Wang H, Zhong Y, Li H, Zhang Y, Gao Q, Kong B, Xu J, Jiang F, Wang X, Li S, Liu C, Liu H, Lu T, Chen Y..  (2020)  Identification of N-Phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine Derivatives as Novel, Potent, and Selective NF-κB Inducing Kinase (NIK) Inhibitors for the Treatment of Psoriasis.,  63  (13): [PMID:32479083] [10.1021/acs.jmedchem.0c00055]

Source

Source(1):

• Scientific Literature