ID: ALA5169751

Max Phase: Preclinical

Molecular Formula: C23H23FN6O4

Molecular Weight: 466.47

Representations

Canonical SMILES:  COc1cc(NC(=O)NNc2cc(-c3ccc(F)cc3)c3cnn(C)c3n2)cc(OC)c1OC

Standard InChI:  InChI=1S/C23H23FN6O4/c1-30-22-17(12-25-30)16(13-5-7-14(24)8-6-13)11-20(27-22)28-29-23(31)26-15-9-18(32-2)21(34-4)19(10-15)33-3/h5-12H,1-4H3,(H,27,28)(H2,26,29,31)

Standard InChI Key:  UQDLCOPLFWMUFG-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: 466.47

Molecular Weight (Monoisotopic): 466.1765

AlogP: 3.95

#Rotatable Bonds: 7

Polar Surface Area: 111.56

Molecular Species: NEUTRAL

HBA: 8

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 10

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 12.57

CX Basic pKa: 1.38

CX LogP: 3.49

CX LogD: 3.49

Aromatic Rings: 4

Heavy Atoms: 34

QED Weighted: 0.35

Np Likeness Score: -1.50

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