ID: ALA4472349

Max Phase: Preclinical

Molecular Formula: C33H38N4O6

Molecular Weight: 586.69

Molecule Type: Unknown

Representations

Canonical SMILES:  C/C=C1C(=C\c2[nH]c(/C=C3/N=C(/C=C4/NC(=O)C(CC)=C4C)C(C)=C3CCC(=O)O)c(CCC(=O)O)c2C)/NC(=O)C/1C

Standard InChI:  InChI=1S/C33H38N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h7,13-15,19,35H,8-12H2,1-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/b20-7+,26-13+,27-14+,28-15+

Standard InChI Key:  INPDFIMLLXXDOQ-KJSSOSAUSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 586.69

Molecular Weight (Monoisotopic): 586.2791

AlogP: 5.11

#Rotatable Bonds: 10

Polar Surface Area: 160.95

Molecular Species: ACID

HBA: 5

HBD: 5

#RO5 Violations: 2

HBA (Lipinski): 10

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 3.86

CX Basic pKa: 5.86

CX LogP: 0.95

CX LogD: -2.93

Aromatic Rings: 1

Heavy Atoms: 43

QED Weighted: 0.26

Np Likeness Score: 1.04

References

1. Liu Y, Jovcevski B, Pukala TL..  (2019)  C-Phycocyanin from Spirulina Inhibits α-Synuclein and Amyloid-β Fibril Formation but Not Amorphous Aggregation.,  82  (1): [PMID:30620188] [10.1021/acs.jnatprod.8b00610]

2. Kaur P, Dhandayuthapani S, Venkatesan T, Gantor M, Rathinavelu A..  (2020)  Molecular mechanism of C-phycocyanin induced apoptosis in LNCaP cells.,  28  (3): [PMID:31883786] [10.1016/j.bmc.2019.115272]

3. Ren X, Xie X, Chen B, Liu L, Jiang C, Qian Q..  (2021)  Marine Natural Products: A Potential Source of Anti-hepatocellular Carcinoma Drugs.,  64  (12.0): [PMID:34128674] [10.1021/acs.jmedchem.0c02026]

Source

Source(1):

• Scientific Literature