ID: ALA478141

Max Phase: Preclinical

Molecular Formula: C24H22N2O5

Molecular Weight: 418.45

Molecule Type: Small molecule

Representations

Synonyms (1): BAS 8770945
Synonyms from Alternative Forms(1):

Canonical SMILES:  COC(=O)c1ccc(C2C(C(C)=O)=C(O)C(=O)N2CCc2c[nH]c3ccccc23)cc1

Standard InChI:  InChI=1S/C24H22N2O5/c1-14(27)20-21(15-7-9-16(10-8-15)24(30)31-2)26(23(29)22(20)28)12-11-17-13-25-19-6-4-3-5-18(17)19/h3-10,13,21,25,28H,11-12H2,1-2H3

Standard InChI Key:  RYWFTNOOUZJXNY-UHFFFAOYSA-N

Molecule Features

Natural Product: Yes

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: 418.45

Molecular Weight (Monoisotopic): 418.1529

AlogP: 3.48

#Rotatable Bonds: 6

Polar Surface Area: 99.70

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 9.71

CX Basic pKa:

CX LogP: 2.94

CX LogD: 2.94

Aromatic Rings: 3

Heavy Atoms: 31

QED Weighted: 0.60

Np Likeness Score: -0.66

References

1. Olla S, Manetti F, Crespan E, Maga G, Angelucci A, Schenone S, Bologna M, Botta M..  (2009)  Indolyl-pyrrolone as a new scaffold for Pim1 inhibitors.,  19  (5): [PMID:19179076] [10.1016/j.bmcl.2009.01.005]

2. Zimmerman SS, Khatri A, Garnier-Amblard EC, Mullasseril P, Kurtkaya NL, Gyoneva S, Hansen KB, Traynelis SF, Liotta DC..  (2014)  Design, synthesis, and structure-activity relationship of a novel series of GluN2C-selective potentiators.,  57  (6): [PMID:24512267] [10.1021/jm401695d]

3.  (2014)  NMDA receptor modulators and uses related thereto, 

Source

Source(2):

• Scientific Literature
• Patent Bioactivity Data