ID: ALA4102858

Max Phase: Preclinical

Molecular Formula: C24H27N5O3S

Molecular Weight: 465.58

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1ccc(Cn2c(=O)n3ncnc3c3c4c(sc32)CN(CC2CCOCC2)CC4)cc1

Standard InChI:  InChI=1S/C24H27N5O3S/c1-31-18-4-2-16(3-5-18)13-28-23-21(22-25-15-26-29(22)24(28)30)19-6-9-27(14-20(19)33-23)12-17-7-10-32-11-8-17/h2-5,15,17H,6-14H2,1H3

Standard InChI Key:  BQOIGGMSKKKZRK-UHFFFAOYSA-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: 465.58

Molecular Weight (Monoisotopic): 465.1835

AlogP: 2.95

#Rotatable Bonds: 5

Polar Surface Area: 73.89

Molecular Species: NEUTRAL

HBA: 9

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 7.46

CX LogP: 3.14

CX LogD: 2.81

Aromatic Rings: 4

Heavy Atoms: 33

QED Weighted: 0.45

Np Likeness Score: -1.66

References

1. Dyck B, Branstetter B, Gharbaoui T, Hudson AR, Breitenbucher JG, Gomez L, Botrous I, Marrone T, Barido R, Allerston CK, Cedervall EP, Xu R, Sridhar V, Barker R, Aertgeerts K, Schmelzer K, Neul D, Lee D, Massari ME, Andersen CB, Sebring K, Zhou X, Petroski R, Limberis J, Augustin M, Chun LE, Edwards TE, Peters M, Tabatabaei A..  (2017)  Discovery of Selective Phosphodiesterase 1 Inhibitors with Memory Enhancing Properties.,  60  (8): [PMID:28406621] [10.1021/acs.jmedchem.7b00302]

Source

Source(1):

• Scientific Literature