ID: ALA5183850

Max Phase: Preclinical

Molecular Formula: C30H25FN10O

Molecular Weight: 560.60

Representations

Canonical SMILES:  Cc1ccc(NC(=O)NNc2cc(-c3ccc(F)cc3)c3cnn(C)c3n2)cc1Nc1nccc(-c2cccnc2)n1

Standard InChI:  InChI=1S/C30H25FN10O/c1-18-5-10-22(14-26(18)37-29-33-13-11-25(36-29)20-4-3-12-32-16-20)35-30(42)40-39-27-15-23(19-6-8-21(31)9-7-19)24-17-34-41(2)28(24)38-27/h3-17H,1-2H3,(H,38,39)(H,33,36,37)(H2,35,40,42)

Standard InChI Key:  STEHEMHSOBIXGI-UHFFFAOYSA-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: 560.60

Molecular Weight (Monoisotopic): 560.2197

AlogP: 5.83

#Rotatable Bonds: 7

Polar Surface Area: 134.57

Molecular Species: NEUTRAL

HBA: 9

HBD: 4

#RO5 Violations: 2

HBA (Lipinski): 11

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 12.50

CX Basic pKa: 4.26

CX LogP: 5.48

CX LogD: 5.48

Aromatic Rings: 6

Heavy Atoms: 42

QED Weighted: 0.18

Np Likeness Score: -1.94

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