ID: ALA5198945

Max Phase: Preclinical

Molecular Formula: C20H25N3O7

Molecular Weight: 419.43

Representations

Canonical SMILES:  C[C@@H]1NC(=O)[C@H](Cc2c([C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)[nH]c3ccccc23)NC1=O

Standard InChI:  InChI=1S/C20H25N3O7/c1-8-19(28)23-12(20(29)21-8)6-10-9-4-2-3-5-11(9)22-14(10)18-17(27)16(26)15(25)13(7-24)30-18/h2-5,8,12-13,15-18,22,24-27H,6-7H2,1H3,(H,21,29)(H,23,28)/t8-,12-,13+,15+,16-,17-,18+/m0/s1

Standard InChI Key:  AHEQIJBMCDOQAN-CRPATHLLSA-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: 419.43

Molecular Weight (Monoisotopic): 419.1693

AlogP: -1.77

#Rotatable Bonds: 4

Polar Surface Area: 164.14

Molecular Species: NEUTRAL

HBA: 7

HBD: 7

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): 7

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 10.75

CX Basic pKa:

CX LogP: -2.16

CX LogD: -2.16

Aromatic Rings: 2

Heavy Atoms: 30

QED Weighted: 0.31

Np Likeness Score: 1.70

References

1. Zhang D, Li Y, Li X, Han X, Wang Z, Zhang W, Dou B, Lu Z, Li P, Li G..  (2022)  Neopetrosins A-D and Haliclorensin D, Indole-C-Mannopyranosides and a Diamine Alkaloid Isolated from the South China Sea Marine Sponge Neopetrosia chaliniformis.,  85  (6.0): [PMID:35650516] [10.1021/acs.jnatprod.2c00292]

Source

Source(1):

• Scientific Literature