3-amino-1-(2,5-dinitrophenyl)-9-(thiophen-2-yl)-7,9-dihydropyrazolo[3',4':5,6]pyrano[2,3-d]pyrimidine-6,8(1H,5H)-dione

ID: ALA5283904

Chembl Id: CHEMBL5283904

Max Phase: Preclinical

Molecular Formula: C18H11N7O7S

Molecular Weight: 469.40

Names and Identifiers

Canonical SMILES:  Nc1nn(-c2cc([N+](=O)[O-])ccc2[N+](=O)[O-])c2c1Oc1[nH]c(=O)[nH]c(=O)c1C2c1cccs1

Standard InChI:  InChI=1S/C18H11N7O7S/c19-15-14-13(23(22-15)9-6-7(24(28)29)3-4-8(9)25(30)31)11(10-2-1-5-33-10)12-16(26)20-18(27)21-17(12)32-14/h1-6,11H,(H2,19,22)(H2,20,21,26,27)

Standard InChI Key:  MMIMAXKGHVXZFG-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5283904

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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: 469.40

Molecular Weight (Monoisotopic): 469.0441

AlogP: 1.99

#Rotatable Bonds: 4

Polar Surface Area: 205.07

Molecular Species: NEUTRAL

HBA: 11

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 14

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 8.40

CX Basic pKa: 1.73

CX LogP: 1.99

CX LogD: 1.95

Aromatic Rings: 4

Heavy Atoms: 33

QED Weighted: 0.26

Np Likeness Score: -1.29

References

1. 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