ID: ALA4584853

Max Phase: Preclinical

Molecular Formula: C22H23N7O

Molecular Weight: 401.47

Molecule Type: Unknown

Representations

Canonical SMILES:  Cc1cn2nc(-c3cc(=O)n4cc(N5CCN6CCC[C@H]6C5)ccc4n3)ccc2n1

Standard InChI:  InChI=1S/C22H23N7O/c1-15-12-29-21(23-15)7-5-18(25-29)19-11-22(30)28-14-17(4-6-20(28)24-19)27-10-9-26-8-2-3-16(26)13-27/h4-7,11-12,14,16H,2-3,8-10,13H2,1H3/t16-/m0/s1

Standard InChI Key:  YXFPYQSJPBUTNI-INIZCTEOSA-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: 401.47

Molecular Weight (Monoisotopic): 401.1964

AlogP: 2.00

#Rotatable Bonds: 2

Polar Surface Area: 71.04

Molecular Species: BASE

HBA: 8

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 9.07

CX LogP: 1.13

CX LogD: -0.55

Aromatic Rings: 4

Heavy Atoms: 30

QED Weighted: 0.51

Np Likeness Score: -1.94

References

1. Ratni H, Ebeling M, Baird J, Bendels S, Bylund J, Chen KS, Denk N, Feng Z, Green L, Guerard M, Jablonski P, Jacobsen B, Khwaja O, Kletzl H, Ko CP, Kustermann S, Marquet A, Metzger F, Mueller B, Naryshkin NA, Paushkin SV, Pinard E, Poirier A, Reutlinger M, Weetall M, Zeller A, Zhao X, Mueller L..  (2018)  Discovery of Risdiplam, a Selective Survival of Motor Neuron-2 ( SMN2) Gene Splicing Modifier for the Treatment of Spinal Muscular Atrophy (SMA).,  61  (15): [PMID:30044619] [10.1021/acs.jmedchem.8b00741]

Source

Source(1):

• Scientific Literature