ID: ALA5197394

Max Phase: Preclinical

Molecular Formula: C23H24ClFN8O

Molecular Weight: 482.95

Representations

Canonical SMILES:  CCN(CC)c1cc(NC(=O)NNc2cc(-c3ccc(F)cc3)c3cnn(C)c3n2)cc(Cl)n1

Standard InChI:  InChI=1S/C23H24ClFN8O/c1-4-33(5-2)21-11-16(10-19(24)28-21)27-23(34)31-30-20-12-17(14-6-8-15(25)9-7-14)18-13-26-32(3)22(18)29-20/h6-13H,4-5H2,1-3H3,(H,29,30)(H2,27,28,31,34)

Standard InChI Key:  VMXCURLSMIISBW-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: 482.95

Molecular Weight (Monoisotopic): 482.1746

AlogP: 4.82

#Rotatable Bonds: 7

Polar Surface Area: 100.00

Molecular Species: NEUTRAL

HBA: 7

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 9

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 12.01

CX Basic pKa: 2.98

CX LogP: 4.98

CX LogD: 4.98

Aromatic Rings: 4

Heavy Atoms: 34

QED Weighted: 0.26

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