ID: ALA5201982

Max Phase: Preclinical

Molecular Formula: C20H17Cl2N7O

Molecular Weight: 442.31

Representations

Canonical SMILES:  Cc1nn(C)c2nc(NNC(=O)Nc3cc(Cl)nc(Cl)c3)cc(-c3ccccc3)c12

Standard InChI:  InChI=1S/C20H17Cl2N7O/c1-11-18-14(12-6-4-3-5-7-12)10-17(25-19(18)29(2)28-11)26-27-20(30)23-13-8-15(21)24-16(22)9-13/h3-10H,1-2H3,(H,25,26)(H2,23,24,27,30)

Standard InChI Key:  INSWHCMHHLQICL-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: 442.31

Molecular Weight (Monoisotopic): 441.0872

AlogP: 4.79

#Rotatable Bonds: 4

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: 11.88

CX Basic pKa: 2.31

CX LogP: 4.38

CX LogD: 4.38

Aromatic Rings: 4

Heavy Atoms: 30

QED Weighted: 0.31

Np Likeness Score: -1.66

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