ID: ALA4848094

Max Phase: Preclinical

Molecular Formula: C23H29F2N3O3

Molecular Weight: 433.50

Molecule Type: Unknown

Representations

Canonical SMILES:  CC[C@@H](NC(=O)c1ccc(OC)nc1)[C@H]1CC[C@@H](c2ccnc(OC)c2C(F)F)CC1

Standard InChI:  InChI=1S/C23H29F2N3O3/c1-4-18(28-22(29)16-9-10-19(30-2)27-13-16)15-7-5-14(6-8-15)17-11-12-26-23(31-3)20(17)21(24)25/h9-15,18,21H,4-8H2,1-3H3,(H,28,29)/t14-,15+,18-/m1/s1

Standard InChI Key:  VUXXMKIAYMJEHC-RVKKMQEKSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 433.50

Molecular Weight (Monoisotopic): 433.2177

AlogP: 4.91

#Rotatable Bonds: 8

Polar Surface Area: 73.34

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 3.10

CX LogP: 4.35

CX LogD: 4.35

Aromatic Rings: 2

Heavy Atoms: 31

QED Weighted: 0.64

Np Likeness Score: -0.86

References

1. Cherney EC, Zhang L, Guo W, Huang A, Williams D, Seitz S, Shan W, Zhu X, Gullo-Brown J, Maley D, Lin TA, Hunt JT, Huang C, Yang Z, D'Arienzo CJ, Discenza LN, Ranasinghe A, Grubb MF, Traeger SC, Li X, Johnston KA, Kopcho L, Fereshteh M, Foster KA, Stefanski K, Delpy D, Dhar G, Anandam A, Mahankali S, Padmanabhan S, Rajanna P, Murali V, Mariappan TT, Pattasseri S, Nimje RY, Hong Z, Kempson J, Rampulla R, Mathur A, Gupta A, Borzilleri R, Vite G, Balog A..  (2021)  Conformational-Analysis-Guided Discovery of 2,3-Disubstituted Pyridine IDO1 Inhibitors.,  12  (7.0): [PMID:34267885] [10.1021/acsmedchemlett.1c00236]

Source

Source(1):

• Scientific Literature