ID: ALA4125861

Max Phase: Preclinical

Molecular Formula: C27H29N7O2

Molecular Weight: 483.58

Molecule Type: Small molecule

Representations

Canonical SMILES:  CN1CCN(C(=O)C(C#N)=Cc2ccc(-c3nc4cnc5[nH]ccc5c4n3C3CCCCC3)o2)CC1

Standard InChI:  InChI=1S/C27H29N7O2/c1-32-11-13-33(14-12-32)27(35)18(16-28)15-20-7-8-23(36-20)26-31-22-17-30-25-21(9-10-29-25)24(22)34(26)19-5-3-2-4-6-19/h7-10,15,17,19H,2-6,11-14H2,1H3,(H,29,30)

Standard InChI Key:  VDEZQJOWTFQHBU-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 483.58

Molecular Weight (Monoisotopic): 483.2383

AlogP: 4.36

#Rotatable Bonds: 4

Polar Surface Area: 106.98

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 9

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 6.80

CX LogP: 3.00

CX LogD: 2.90

Aromatic Rings: 4

Heavy Atoms: 36

QED Weighted: 0.34

Np Likeness Score: -1.17

References

1. Forster M, Chaikuad A, Dimitrov T, Döring E, Holstein J, Berger BT, Gehringer M, Ghoreschi K, Müller S, Knapp S, Laufer SA..  (2018)  Development, Optimization, and Structure-Activity Relationships of Covalent-Reversible JAK3 Inhibitors Based on a Tricyclic Imidazo[5,4- d]pyrrolo[2,3- b]pyridine Scaffold.,  61  (12): [PMID:29852068] [10.1021/acs.jmedchem.8b00571]

Source

Source(1):

• Scientific Literature