3-(1)H-2,5,10-triaza-1(4,2)-pyrimidina-3(3,5)-pyrazolacyclodecaphan-4-one

ID: ALA5278418

Chembl Id: CHEMBL5278418

Max Phase: Preclinical

Molecular Formula: C13H17N7O

Molecular Weight: 287.33

Names and Identifiers

Canonical SMILES:  O=C1NCCCCCNc2nccc(n2)Nc2cc1[nH]n2

Standard InChI:  InChI=1S/C13H17N7O/c21-12-9-8-11(20-19-9)17-10-4-7-16-13(18-10)15-6-3-1-2-5-14-12/h4,7-8H,1-3,5-6H2,(H,14,21)(H3,15,16,17,18,19,20)

Standard InChI Key:  LFAOBOWYZYMDBR-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5278418

   ---

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: 287.33

Molecular Weight (Monoisotopic): 287.1495

AlogP: 1.27

#Rotatable Bonds: ┄

Polar Surface Area: 107.62

Molecular Species: NEUTRAL

HBA: 6

HBD: 4

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 4

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 12.04

CX Basic pKa: 6.06

CX LogP: 0.98

CX LogD: 0.96

Aromatic Rings: 2

Heavy Atoms: 21

QED Weighted: 0.58

Np Likeness Score: -0.27

References

1. Amrhein JA, Wang G, Berger BT, Berger LM, Kalampaliki AD, Krämer A, Knapp S, Hanke T..  (2023)  Design and Synthesis of Pyrazole-Based Macrocyclic Kinase Inhibitors Targeting BMPR2.,  14  (6): [PMID:37312836] [10.1021/acsmedchemlett.3c00127]

Source

Source(1):

• Scientific Literature