ID: ALA4473098

Max Phase: Preclinical

Molecular Formula: C20H19N3O4

Molecular Weight: 365.39

Molecule Type: Unknown

Representations

Canonical SMILES:  CO[C@]1(Cc2ccccc2)NC(=O)[C@@H](C)n2c1nc1c(c2=O)C=CC=CO1

Standard InChI:  InChI=1S/C20H19N3O4/c1-13-16(24)22-20(26-2,12-14-8-4-3-5-9-14)19-21-17-15(18(25)23(13)19)10-6-7-11-27-17/h3-11,13H,12H2,1-2H3,(H,22,24)/t13-,20+/m1/s1

Standard InChI Key:  SVHXOGSMWVXKRF-XCLFUZPHSA-N

Molecule Features

Natural Product: Yes

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: 365.39

Molecular Weight (Monoisotopic): 365.1376

AlogP: 1.90

#Rotatable Bonds: 3

Polar Surface Area: 82.45

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 10.26

CX Basic pKa:

CX LogP: 2.19

CX LogD: 2.19

Aromatic Rings: 2

Heavy Atoms: 27

QED Weighted: 0.90

Np Likeness Score: 1.21

References

1. Liang X, Zhang X, Lu X, Zheng Z, Ma X, Qi S..  (2019)  Diketopiperazine-Type Alkaloids from a Deep-Sea-Derived Aspergillus puniceus Fungus and Their Effects on Liver X Receptor α.,  82  (6): [PMID:31095389] [10.1021/acs.jnatprod.9b00055]

Source

Source(1):

• Scientific Literature