ID: ALA5209082

Max Phase: Preclinical

Molecular Formula: C16H22N6O

Molecular Weight: 314.39

Representations

Canonical SMILES:  CN(c1ncnc2[nH]ccc12)N1CCCC(N2CCCC2=O)C1

Standard InChI:  InChI=1S/C16H22N6O/c1-20(16-13-6-7-17-15(13)18-11-19-16)21-8-2-4-12(10-21)22-9-3-5-14(22)23/h6-7,11-12H,2-5,8-10H2,1H3,(H,17,18,19)

Standard InChI Key:  VKBZBAWGQJMDLU-UHFFFAOYSA-N

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

Properties

Molecular Weight: 314.39

Molecular Weight (Monoisotopic): 314.1855

AlogP: 1.40

#Rotatable Bonds: 3

Polar Surface Area: 68.36

Molecular Species: BASE

HBA: 5

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.41

CX Basic pKa: 8.88

CX LogP: 0.65

CX LogD: -0.73

Aromatic Rings: 2

Heavy Atoms: 23

QED Weighted: 0.93

Np Likeness Score: -0.62

References

1. Mao W, Wu H, Guo Q, Zheng X, Wei C, Liao Y, Shen L, Mi J, Li J, Chen S, Qian W..  (2022)  Synthesis and evaluation of hydrazinyl-containing pyrrolo[2,3-d]pyrimidine series as potent, selective and oral JAK1 inhibitors for the treatment of rheumatoid arthritis.,  74  [PMID:35870730] [10.1016/j.bmcl.2022.128905]

Source

Source(1):

• Scientific Literature