(1r,4r)-4-(4-(1H-indazol-4-yl)-6-morpholino-1,3,5-triazin-2-yloxy)-N,N-dimethylcyclohexanecarboxamide

ID: ALA3775875

Chembl Id: CHEMBL3775875

PubChem CID: 89996408

Max Phase: Preclinical

Molecular Formula: C23H29N7O3

Molecular Weight: 451.53

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CN(C)C(=O)[C@H]1CC[C@H](Oc2nc(-c3cccc4[nH]ncc34)nc(N3CCOCC3)n2)CC1

Standard InChI:  InChI=1S/C23H29N7O3/c1-29(2)21(31)15-6-8-16(9-7-15)33-23-26-20(17-4-3-5-19-18(17)14-24-28-19)25-22(27-23)30-10-12-32-13-11-30/h3-5,14-16H,6-13H2,1-2H3,(H,24,28)/t15-,16-

Standard InChI Key:  NIDQRYIFGQNUHN-WKILWMFISA-N

Alternative Forms

1. Parent:

   

   ALA3775875

   4-[[4-(1H-indazol-4-yl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]oxy]-N,N-dimethylcyclohexane-1-carboxamide

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 451.53

Molecular Weight (Monoisotopic): 451.2332

AlogP: 2.28

#Rotatable Bonds: 5

Polar Surface Area: 109.36

Molecular Species: NEUTRAL

HBA: 8

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 10

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 11.59

CX Basic pKa: 3.17

CX LogP: 3.16

CX LogD: 3.16

Aromatic Rings: 3

Heavy Atoms: 33

QED Weighted: 0.63

Np Likeness Score: -1.47

References

1. Dugar S, Hollinger FP, Mahajan D, Sen S, Kuila B, Arora R, Pawar Y, Shinde V, Rahinj M, Kapoor KK, Bhumkar R, Rai S, Kulkarni R..  (2015)  Discovery of Novel and Orally Bioavailable Inhibitors of PI3 Kinase Based on Indazole Substituted Morpholino-Triazines.,  6  (12): [PMID:26713102] [10.1021/acsmedchemlett.5b00322]

Source

Source(1):

• Scientific Literature