ID: ALA5281220

Max Phase: Preclinical

Molecular Formula: C29H28N6O4

Molecular Weight: 524.58

Representations

Canonical SMILES:  O=C1[C@H]2Cc3c([nH]c4ccccc34)[C@@H](c3ccc4c(c3)OCO4)N2C(=O)CN1[C@@H]1CCN(Cc2ncc[nH]2)C1

Standard InChI:  InChI=1S/C29H28N6O4/c36-26-15-34(18-7-10-33(13-18)14-25-30-8-9-31-25)29(37)22-12-20-19-3-1-2-4-21(19)32-27(20)28(35(22)26)17-5-6-23-24(11-17)39-16-38-23/h1-6,8-9,11,18,22,28,32H,7,10,12-16H2,(H,30,31)/t18-,22-,28-/m1/s1

Standard InChI Key:  MSCOTKBENDWOIQ-OSKSLMEKSA-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: 524.58

Molecular Weight (Monoisotopic): 524.2172

AlogP: 2.58

#Rotatable Bonds: 4

Polar Surface Area: 106.79

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 12.62

CX Basic pKa: 6.33

CX LogP: 1.29

CX LogD: 1.25

Aromatic Rings: 4

Heavy Atoms: 39

QED Weighted: 0.43

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