ID: ALA4852189

Max Phase: Preclinical

Molecular Formula: C22H29FN4O2

Molecular Weight: 400.50

Molecule Type: Unknown

Representations

Canonical SMILES:  CC(C)(O)[C@H]1CC[C@H](NC(=O)N2CCc3c(cnn3-c3cccc(F)c3)C2)CC1

Standard InChI:  InChI=1S/C22H29FN4O2/c1-22(2,29)16-6-8-18(9-7-16)25-21(28)26-11-10-20-15(14-26)13-24-27(20)19-5-3-4-17(23)12-19/h3-5,12-13,16,18,29H,6-11,14H2,1-2H3,(H,25,28)/t16-,18-

Standard InChI Key:  APPNXGOPROLJQR-SAABIXHNSA-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: 400.50

Molecular Weight (Monoisotopic): 400.2275

AlogP: 3.41

#Rotatable Bonds: 3

Polar Surface Area: 70.39

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 1.26

CX LogP: 2.42

CX LogD: 2.42

Aromatic Rings: 2

Heavy Atoms: 29

QED Weighted: 0.83

Np Likeness Score: -1.56

References

1. Schulte CA, Deaton DN, Diaz E, Do Y, Gampe RT, Guss JH, Hancock AP, Hobbs H, Hodgson ST, Holt J, Jeune MR, Kahler KM, Kramer HF, Le J, Mortenson PN, Musetti C, Nolte RT, Orband-Miller LA, Peckham GE, Petrov KG, Pietrak BL, Poole C, Price DJ, Saxty G, Shillings A, Smalley TL, Somers DO, Stewart EL, Stuart JD, Thomson SA..  (2021)  A knowledge-based, structural-aided discovery of a novel class of 2-phenylimidazo[1,2-a]pyridine-6-carboxamide H-PGDS inhibitors.,  47  [PMID:33991628] [10.1016/j.bmcl.2021.128113]

Source

Source(1):

• Scientific Literature