ID: ALA4546262

Max Phase: Preclinical

Molecular Formula: C21H23N7O

Molecular Weight: 389.46

Molecule Type: Unknown

Representations

Canonical SMILES:  Cc1cn2nc(-c3cc(=O)n4cc(N5CCN(C)CC5)ccc4n3)cc2c(C)n1

Standard InChI:  InChI=1S/C21H23N7O/c1-14-12-28-19(15(2)22-14)10-18(24-28)17-11-21(29)27-13-16(4-5-20(27)23-17)26-8-6-25(3)7-9-26/h4-5,10-13H,6-9H2,1-3H3

Standard InChI Key:  ZUYOOCCQYSTVKL-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 389.46

Molecular Weight (Monoisotopic): 389.1964

AlogP: 1.77

#Rotatable Bonds: 2

Polar Surface Area: 71.04

Molecular Species: NEUTRAL

HBA: 8

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 7.51

CX LogP: 0.42

CX LogD: 0.07

Aromatic Rings: 4

Heavy Atoms: 29

QED Weighted: 0.52

Np Likeness Score: -1.80

References

1. Ratni H, Karp GM, Weetall M, Naryshkin NA, Paushkin SV, Chen KS, McCarthy KD, Qi H, Turpoff A, Woll MG, Zhang X, Zhang N, Yang T, Dakka A, Vazirani P, Zhao X, Pinard E, Green L, David-Pierson P, Tuerck D, Poirier A, Muster W, Kirchner S, Mueller L, Gerlach I, Metzger F..  (2016)  Specific Correction of Alternative Survival Motor Neuron 2 Splicing by Small Molecules: Discovery of a Potential Novel Medicine To Treat Spinal Muscular Atrophy.,  59  (13): [PMID:27299419] [10.1021/acs.jmedchem.6b00459]

2. Woll MG, Qi H, Turpoff A, Zhang N, Zhang X, Chen G, Li C, Huang S, Yang T, Moon YC, Lee CS, Choi S, Almstead NG, Naryshkin NA, Dakka A, Narasimhan J, Gabbeta V, Welch E, Zhao X, Risher N, Sheedy J, Weetall M, Karp GM..  (2016)  Discovery and Optimization of Small Molecule Splicing Modifiers of Survival Motor Neuron 2 as a Treatment for Spinal Muscular Atrophy.,  59  (13): [PMID:27299569] [10.1021/acs.jmedchem.6b00460]

3. Palacios DS..  (2022)  Drug Hunting at the Nexus of Medicinal Chemistry and Chemical Biology and the Discovery of Novel Therapeutic Modalities.,  65  (20.0): [PMID:36206538] [10.1021/acs.jmedchem.2c01491]

Source

Source(1):

• Scientific Literature