Pelianthinarubin A

ID: ALA4529746

Chembl Id: CHEMBL4529746

PubChem CID: 139589605

Max Phase: Preclinical

Molecular Formula: C23H26N5O6+

Molecular Weight: 468.49

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  C[N+](C)(C)[C@@H](Cc1cn([C@@H]2CCN3C4=C2C(=O)C(=O)c2[nH]cc(c24)C[C@H]3C(=O)O)cn1)C(=O)O

Standard InChI:  InChI=1S/C23H25N5O6/c1-28(2,3)15(23(33)34)7-12-9-26(10-25-12)13-4-5-27-14(22(31)32)6-11-8-24-18-16(11)19(27)17(13)20(29)21(18)30/h8-10,13-15H,4-7H2,1-3H3,(H2-,24,29,30,31,32,33,34)/p+1/t13-,14+,15+/m1/s1

Standard InChI Key:  CUYHMRHBVJBMGH-ILXRZTDVSA-O

Alternative Forms

1. Parent:

   

   ALA4529746

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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

Calculated Properties

Molecular Weight: 468.49

Molecular Weight (Monoisotopic): 468.1878

AlogP: 0.35

#Rotatable Bonds: 6

Polar Surface Area: 145.59

Molecular Species: ACID

HBA: 7

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 11

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 1.89

CX Basic pKa: 6.20

CX LogP: -4.62

CX LogD: -6.83

Aromatic Rings: 2

Heavy Atoms: 34

QED Weighted: 0.41

Np Likeness Score: 0.76

References

1. Pulte A, Wagner S, Kogler H, Spiteller P..  (2016)  Pelianthinarubins A and B, Red Pyrroloquinoline Alkaloids from the Fruiting Bodies of the Mushroom Mycena pelianthina.,  79  (4): [PMID:27002340] [10.1021/acs.jnatprod.5b00942]

Source

Source(1):

• Scientific Literature