ID: ALA5208402

Max Phase: Preclinical

Molecular Formula: C23H24ClN7O3

Molecular Weight: 481.94

Representations

Canonical SMILES:  CCCOc1cc(NC(=O)NNc2cc(-c3ccc(OC)cc3)c3cnn(C)c3n2)cc(Cl)n1

Standard InChI:  InChI=1S/C23H24ClN7O3/c1-4-9-34-21-11-15(10-19(24)27-21)26-23(32)30-29-20-12-17(14-5-7-16(33-3)8-6-14)18-13-25-31(2)22(18)28-20/h5-8,10-13H,4,9H2,1-3H3,(H,28,29)(H2,26,27,30,32)

Standard InChI Key:  NDSLUPSTMXPYTO-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: 481.94

Molecular Weight (Monoisotopic): 481.1629

AlogP: 4.63

#Rotatable Bonds: 8

Polar Surface Area: 115.22

Molecular Species: NEUTRAL

HBA: 8

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 10

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 11.82

CX Basic pKa: 1.43

CX LogP: 4.58

CX LogD: 4.58

Aromatic Rings: 4

Heavy Atoms: 34

QED Weighted: 0.25

Np Likeness Score: -1.65

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