ID: ALA5206618

Max Phase: Preclinical

Molecular Formula: C16H21N7O

Molecular Weight: 327.39

Representations

Canonical SMILES:  CN(c1ncnc2[nH]ccc12)N1CCCC(C(=O)NCCC#N)C1

Standard InChI:  InChI=1S/C16H21N7O/c1-22(15-13-5-8-18-14(13)20-11-21-15)23-9-2-4-12(10-23)16(24)19-7-3-6-17/h5,8,11-12H,2-4,7,9-10H2,1H3,(H,19,24)(H,18,20,21)

Standard InChI Key:  OSYOIRNMSTXJRY-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: 327.39

Molecular Weight (Monoisotopic): 327.1808

AlogP: 1.05

#Rotatable Bonds: 5

Polar Surface Area: 100.94

Molecular Species: BASE

HBA: 6

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.40

CX Basic pKa: 9.85

CX LogP: 0.13

CX LogD: -1.25

Aromatic Rings: 2

Heavy Atoms: 24

QED Weighted: 0.80

Np Likeness Score: -1.38

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