2-(chloromethyl)-14-(4-chlorophenyl)-13H,14H-chromeno[3',4':5,6]pyrano[3,2-e][1,2,4]triazolo[1,5-c]pyrimidin-13-one

ID: ALA5277414

Chembl Id: CHEMBL5277414

Max Phase: Preclinical

Molecular Formula: C22H12Cl2N4O3

Molecular Weight: 451.27

Names and Identifiers

Canonical SMILES:  O=c1oc2ccccc2c2c1C(c1ccc(Cl)cc1)c1c(ncn3nc(CCl)nc13)O2

Standard InChI:  InChI=1S/C22H12Cl2N4O3/c23-9-15-26-20-18-16(11-5-7-12(24)8-6-11)17-19(31-21(18)25-10-28(20)27-15)13-3-1-2-4-14(13)30-22(17)29/h1-8,10,16H,9H2

Standard InChI Key:  DLFOPIPUIOBKHL-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5277414

   ---

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

Calculated Properties

Molecular Weight: 451.27

Molecular Weight (Monoisotopic): 450.0286

AlogP: 4.91

#Rotatable Bonds: 2

Polar Surface Area: 82.52

Molecular Species: NEUTRAL

HBA: 7

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 0.78

CX LogP: 4.19

CX LogD: 4.19

Aromatic Rings: 5

Heavy Atoms: 31

QED Weighted: 0.27

Np Likeness Score: -1.06

References

1. Salehian F, Nadri H, Jalili-Baleh L, Youseftabar-Miri L, Abbas Bukhari SN, Foroumadi A, Tüylü Küçükkilinç T, Sharifzadeh M, Khoobi M..  (2021)  A review: Biologically active 3,4-heterocycle-fused coumarins.,  212  [PMID:33276991] [10.1016/j.ejmech.2020.113034]

2. Elattar KM, El-Khateeb AY, Hamed SE..  (2022)  Insights into the recent progress in the medicinal chemistry of pyranopyrimidine analogs.,  13  (5.0): [PMID:35694689] [10.1039/d2md00076h]

Source

Source(1):

• Scientific Literature