ID: ALA5273533

Max Phase: Preclinical

Molecular Formula: C19H18N6O

Molecular Weight: 346.39

Representations

Canonical SMILES:  C[C@@H]1CCN(C(=O)CC#N)C[C@@H]1n1ccc2cnc3[nH]cc(C#N)c3c21

Standard InChI:  InChI=1S/C19H18N6O/c1-12-3-6-24(16(26)2-5-20)11-15(12)25-7-4-13-9-22-19-17(18(13)25)14(8-21)10-23-19/h4,7,9-10,12,15H,2-3,6,11H2,1H3,(H,22,23)/t12-,15+/m1/s1

Standard InChI Key:  PFZVRMSUBHGEID-DOMZBBRYSA-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: 346.39

Molecular Weight (Monoisotopic): 346.1542

AlogP: 2.71

#Rotatable Bonds: 2

Polar Surface Area: 101.50

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 9.15

CX Basic pKa: 3.36

CX LogP: 1.43

CX LogD: 1.42

Aromatic Rings: 3

Heavy Atoms: 26

QED Weighted: 0.77

Np Likeness Score: -0.84

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]

2. 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