ID: ALA5277907

Max Phase: Preclinical

Molecular Formula: C32H31N7O6

Molecular Weight: 609.64

Representations

Canonical SMILES:  O=C(NO)c1cnc(N2CCC(CN3CC(=O)N4C(Cc5c([nH]c6ccccc56)C4c4ccc5c(c4)OCO5)C3=O)CC2)nc1

Standard InChI:  InChI=1S/C32H31N7O6/c40-27-16-38(15-18-7-9-37(10-8-18)32-33-13-20(14-34-32)30(41)36-43)31(42)24-12-22-21-3-1-2-4-23(21)35-28(22)29(39(24)27)19-5-6-25-26(11-19)45-17-44-25/h1-6,11,13-14,18,24,29,35,43H,7-10,12,15-17H2,(H,36,41)

Standard InChI Key:  CRSBSMPJTDXFRZ-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 609.64

Molecular Weight (Monoisotopic): 609.2336

AlogP: 2.41

#Rotatable Bonds: 5

Polar Surface Area: 153.22

Molecular Species: NEUTRAL

HBA: 9

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 13

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 8.72

CX Basic pKa: 2.52

CX LogP: 1.62

CX LogD: 1.60

Aromatic Rings: 4

Heavy Atoms: 45

QED Weighted: 0.23

Np Likeness Score: -0.75

References

1. Beato A, Gori A, Boucherle B, Peuchmaur M, Haudecoeur R..  (2021)  β-Carboline as a Privileged Scaffold for Multitarget Strategies in Alzheimer's Disease Therapy.,  64  (3.0): [PMID:33528252] [10.1021/acs.jmedchem.0c01887]

Source

Source(1):

• Scientific Literature