ID: ALA5206352

Max Phase: Preclinical

Molecular Formula: C21H20ClN7O3

Molecular Weight: 453.89

Representations

Canonical SMILES:  COc1ccc(-c2cc(NNC(=O)Nc3cc(Cl)nc(OC)c3)nc3c2cnn3C)cc1

Standard InChI:  InChI=1S/C21H20ClN7O3/c1-29-20-16(11-23-29)15(12-4-6-14(31-2)7-5-12)10-18(26-20)27-28-21(30)24-13-8-17(22)25-19(9-13)32-3/h4-11H,1-3H3,(H,26,27)(H2,24,25,28,30)

Standard InChI Key:  ZDGRRKMOCNKALO-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: 453.89

Molecular Weight (Monoisotopic): 453.1316

AlogP: 3.85

#Rotatable Bonds: 6

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: 1.44

CX LogP: 3.70

CX LogD: 3.70

Aromatic Rings: 4

Heavy Atoms: 32

QED Weighted: 0.30

Np Likeness Score: -1.62

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