ID: ALA5206101

Max Phase: Preclinical

Molecular Formula: C23H27F2N5O2

Molecular Weight: 443.50

Representations

Canonical SMILES:  O=C(Nc1nc2cccc(C3CCC4(CC3)CCN(C(=O)[C@@H]3CC3(F)F)C4)n2n1)C1CC1

Standard InChI:  InChI=1S/C23H27F2N5O2/c24-23(25)12-16(23)20(32)29-11-10-22(13-29)8-6-14(7-9-22)17-2-1-3-18-26-21(28-30(17)18)27-19(31)15-4-5-15/h1-3,14-16H,4-13H2,(H,27,28,31)/t14?,16-,22?/m0/s1

Standard InChI Key:  DVLBRDUTBJVBQN-DRCDNIGYSA-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: 443.50

Molecular Weight (Monoisotopic): 443.2133

AlogP: 3.61

#Rotatable Bonds: 4

Polar Surface Area: 79.60

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 10.96

CX Basic pKa:

CX LogP: 3.24

CX LogD: 3.24

Aromatic Rings: 2

Heavy Atoms: 32

QED Weighted: 0.78

Np Likeness Score: -1.12

References

1. Zhou S, Mao W, Su Y, Zheng X, Qian W, Shen M, Shan N, Li Y, Wang D, Wu S, Sun T, Mu L..  (2022)  Identification of TUL01101: A Novel Potent and Selective JAK1 Inhibitor for the Treatment of Rheumatoid Arthritis.,  65  (24.0): [PMID:36512734] [10.1021/acs.jmedchem.2c01550]

Source

Source(1):

• Scientific Literature