ID: ALA3765822

Max Phase: Preclinical

Molecular Formula: C18H26N6O2

Molecular Weight: 358.45

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(C)[C@@H](C)n1cc(-c2cc(C(C)(C)O)n(C)n2)c2[nH]nc(N)c2c1=O

Standard InChI:  InChI=1S/C18H26N6O2/c1-9(2)10(3)24-8-11(15-14(17(24)25)16(19)21-20-15)12-7-13(18(4,5)26)23(6)22-12/h7-10,26H,1-6H3,(H3,19,20,21)/t10-/m1/s1

Standard InChI Key:  MUDVASGRHKWSTJ-SNVBAGLBSA-N

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

Properties

Molecular Weight: 358.45

Molecular Weight (Monoisotopic): 358.2117

AlogP: 2.15

#Rotatable Bonds: 4

Polar Surface Area: 114.75

Molecular Species: NEUTRAL

HBA: 7

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 12.04

CX Basic pKa: 1.54

CX LogP: 1.95

CX LogD: 1.95

Aromatic Rings: 3

Heavy Atoms: 26

QED Weighted: 0.66

Np Likeness Score: -0.70

References

1. Yogo T, Nagamiya H, Seto M, Sasaki S, Shih-Chung H, Ohba Y, Tokunaga N, Lee GN, Rhim CY, Yoon CH, Cho SY, Skene R, Yamamoto S, Satou Y, Kuno M, Miyazaki T, Nakagawa H, Okabe A, Marui S, Aso K, Yoshida M..  (2016)  Structure-Based Design and Synthesis of 3-Amino-1,5-dihydro-4H-pyrazolopyridin-4-one Derivatives as Tyrosine Kinase 2 Inhibitors.,  59  (2): [PMID:26701356] [10.1021/acs.jmedchem.5b01857]

Source

Source(1):

• Scientific Literature