ID: ALA5182577

Max Phase: Preclinical

Molecular Formula: C21H18FN7O

Molecular Weight: 403.42

Representations

Canonical SMILES:  Cn1ncc2c(-c3ccc(F)cc3)cc(NNC(=O)N/C=C/c3cccnc3)nc21

Standard InChI:  InChI=1S/C21H18FN7O/c1-29-20-18(13-25-29)17(15-4-6-16(22)7-5-15)11-19(26-20)27-28-21(30)24-10-8-14-3-2-9-23-12-14/h2-13H,1H3,(H,26,27)(H2,24,28,30)/b10-8+

Standard InChI Key:  ODBWGEAJPWHIMO-CSKARUKUSA-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: 403.42

Molecular Weight (Monoisotopic): 403.1557

AlogP: 3.47

#Rotatable Bonds: 5

Polar Surface Area: 96.76

Molecular Species: NEUTRAL

HBA: 6

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 12.11

CX Basic pKa: 4.82

CX LogP: 2.83

CX LogD: 2.83

Aromatic Rings: 4

Heavy Atoms: 30

QED Weighted: 0.44

Np Likeness Score: -1.40

References

1. Luo D, Guo Z, Zhao X, Wu L, Liu X, Zhang Y, Zhang Y, Deng Z, Qu X, Cui S, Wan S..  (2022)  Novel 5-fluorouracil sensitizers for colorectal cancer therapy: Design and synthesis of S1P receptor 2 (S1PR2) antagonists.,  227  [PMID:34688013] [10.1016/j.ejmech.2021.113923]

Source

Source(1):

• Scientific Literature