ID: ALA443736

Max Phase: Preclinical

Molecular Formula: C33H34N6O6

Molecular Weight: 610.67

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCc1ccc2c(c1)C(=O)N(C)Cc1c(C(=O)OCCCOC(=O)c3ncn4c3CN(C)C(=O)c3cc(CC)ccc3-4)ncn1-2

Standard InChI:  InChI=1S/C33H34N6O6/c1-5-20-8-10-24-22(14-20)30(40)36(3)16-26-28(34-18-38(24)26)32(42)44-12-7-13-45-33(43)29-27-17-37(4)31(41)23-15-21(6-2)9-11-25(23)39(27)19-35-29/h8-11,14-15,18-19H,5-7,12-13,16-17H2,1-4H3

Standard InChI Key:  AOQOJIJLIFNFFB-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: 610.67

Molecular Weight (Monoisotopic): 610.2540

AlogP: 3.76

#Rotatable Bonds: 8

Polar Surface Area: 128.86

Molecular Species: NEUTRAL

HBA: 10

HBD: 0

#RO5 Violations: 1

HBA (Lipinski): 12

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa: 3.17

CX LogP: 3.59

CX LogD: 3.59

Aromatic Rings: 4

Heavy Atoms: 45

QED Weighted: 0.22

Np Likeness Score: -0.09

References

1. Han D, Holger Försterling F, Li X, Deschamps JR, Parrish D, Cao H, Rallapalli S, Clayton T, Teng Y, Majumder S, Sankar S, Roth BL, Sieghart W, Furtmuller R, Rowlett JK, Weed MR, Cook JM..  (2008)  A study of the structure-activity relationship of GABA(A)-benzodiazepine receptor bivalent ligands by conformational analysis with low temperature NMR and X-ray analysis.,  16  (19): [PMID:18790643] [10.1016/j.bmc.2008.08.072]

Source

Source(1):

• Scientific Literature