ID: ALA5278895

Max Phase: Preclinical

Molecular Formula: C20H19N7O

Molecular Weight: 373.42

Representations

Canonical SMILES:  C[C@@H]1CCN(c2ccc(C#N)cn2)C[C@@H]1n1c(=O)[nH]c2cnc3[nH]ccc3c21

Standard InChI:  InChI=1S/C20H19N7O/c1-12-5-7-26(17-3-2-13(8-21)9-23-17)11-16(12)27-18-14-4-6-22-19(14)24-10-15(18)25-20(27)28/h2-4,6,9-10,12,16H,5,7,11H2,1H3,(H,22,24)(H,25,28)/t12-,16+/m1/s1

Standard InChI Key:  RJQGZZJLHCOKLX-WBMJQRKESA-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: 373.42

Molecular Weight (Monoisotopic): 373.1651

AlogP: 2.56

#Rotatable Bonds: 2

Polar Surface Area: 106.39

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.41

CX Basic pKa: 2.64

CX LogP: 2.41

CX LogD: 2.41

Aromatic Rings: 4

Heavy Atoms: 28

QED Weighted: 0.56

Np Likeness Score: -1.39

References

1. Yamagishi H, Inoue T, Nakajima Y, Maeda J, Tominaga H, Usuda H, Hondo T, Moritomo A, Nakamori F, Ito M, Nakamura K, Morio H, Higashi Y, Inami M, Shirakami S..  (2017)  Discovery of tricyclic dipyrrolopyridine derivatives as novel JAK inhibitors.,  25  (20.0): [PMID:28789911] [10.1016/j.bmc.2017.07.043]

Source

Source(1):

• Scientific Literature