ID: ALA5209490

Max Phase: Preclinical

Molecular Formula: C21H19Cl2N7O

Molecular Weight: 456.34

Representations

Canonical SMILES:  Cc1c(Cc2ccccc2)c(NNC(=O)Nc2cc(Cl)nc(Cl)c2)nc2c1cnn2C

Standard InChI:  InChI=1S/C21H19Cl2N7O/c1-12-15(8-13-6-4-3-5-7-13)19(27-20-16(12)11-24-30(20)2)28-29-21(31)25-14-9-17(22)26-18(23)10-14/h3-7,9-11H,8H2,1-2H3,(H,27,28)(H2,25,26,29,31)

Standard InChI Key:  AJPYVLJMZNIFJA-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: 456.34

Molecular Weight (Monoisotopic): 455.1028

AlogP: 4.72

#Rotatable Bonds: 5

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: 1.59

CX LogP: 5.21

CX LogD: 5.21

Aromatic Rings: 4

Heavy Atoms: 31

QED Weighted: 0.30

Np Likeness Score: -1.69

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