ID: ALA5204017

Max Phase: Preclinical

Molecular Formula: C21H18ClF2N7O2

Molecular Weight: 473.87

Representations

Canonical SMILES:  Cn1ncc2c(-c3ccc(F)cc3)cc(NNC(=O)Nc3cc(Cl)nc(OCCF)c3)nc21

Standard InChI:  InChI=1S/C21H18ClF2N7O2/c1-31-20-16(11-25-31)15(12-2-4-13(24)5-3-12)10-18(28-20)29-30-21(32)26-14-8-17(22)27-19(9-14)33-7-6-23/h2-5,8-11H,6-7H2,1H3,(H,28,29)(H2,26,27,30,32)

Standard InChI Key:  UEDRIYLPOWYDSM-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: 473.87

Molecular Weight (Monoisotopic): 473.1179

AlogP: 4.32

#Rotatable Bonds: 7

Polar Surface Area: 105.99

Molecular Species: NEUTRAL

HBA: 7

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 9

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 11.82

CX Basic pKa: 1.43

CX LogP: 4.20

CX LogD: 4.20

Aromatic Rings: 4

Heavy Atoms: 33

QED Weighted: 0.27

Np Likeness Score: -1.90

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