ID: ALA1908339

Max Phase: Preclinical

Molecular Formula: C24H30N2O8

Molecular Weight: 474.51

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCNNC(=O)C1C(c2cc(OC)c(OC)c(OC)c2)c2cc3c(cc2C(O)C1CO)OCO3

Standard InChI:  InChI=1S/C24H30N2O8/c1-5-25-26-24(29)21-15(10-27)22(28)14-9-17-16(33-11-34-17)8-13(14)20(21)12-6-18(30-2)23(32-4)19(7-12)31-3/h6-9,15,20-22,25,27-28H,5,10-11H2,1-4H3,(H,26,29)

Standard InChI Key:  CPTIBDHUFVHUJK-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: 474.51

Molecular Weight (Monoisotopic): 474.2002

AlogP: 1.49

#Rotatable Bonds: 8

Polar Surface Area: 127.74

Molecular Species: NEUTRAL

HBA: 9

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 10

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 11.84

CX Basic pKa: 4.23

CX LogP: 0.44

CX LogD: 0.44

Aromatic Rings: 2

Heavy Atoms: 34

QED Weighted: 0.42

Np Likeness Score: 0.88

References

1. Santana L, González-Díaz H, Quezada E, Uriarte E, Yáñez M, Viña D, Orallo F..  (2008)  Quantitative structure-activity relationship and complex network approach to monoamine oxidase A and B inhibitors.,  51  (21): [PMID:18834112] [10.1021/jm800656v]

2. Biour M, Ben Salem C, Chazouillères O, Grangé JD, Serfaty L, Poupon R..  (2004)  [Drug-induced liver injury; fourteenth updated edition of the bibliographic database of liver injuries and related drugs].,  28  (8-9): [PMID:15646539] [10.1016/s0399-8320(04)95062-2]

Source

Source(1):

• Scientific Literature