ID: ALA4555135

Max Phase: Preclinical

Molecular Formula: C23H26N5O7+

Molecular Weight: 484.49

Molecule Type: Unknown

Representations

Canonical SMILES:  C[N+](C)(C)[C@H](C(=O)O)[C@H](O)c1cn([C@@H]2CCN3C4=C2C(=O)C(=O)c2[nH]cc(c24)C[C@H]3C(=O)O)cn1

Standard InChI:  InChI=1S/C23H25N5O7/c1-28(2,3)18(23(34)35)19(29)11-8-26(9-25-11)12-4-5-27-13(22(32)33)6-10-7-24-16-14(10)17(27)15(12)20(30)21(16)31/h7-9,12-13,18-19,29H,4-6H2,1-3H3,(H2-,24,30,31,32,33,34,35)/p+1/t12-,13+,18+,19-/m1/s1

Standard InChI Key:  MQCDIADYTDFLEF-MTZMYHNQSA-O

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: 484.49

Molecular Weight (Monoisotopic): 484.1827

AlogP: -0.16

#Rotatable Bonds: 6

Polar Surface Area: 165.82

Molecular Species: ACID

HBA: 8

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 12

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 1.76

CX Basic pKa: 5.56

CX LogP: -5.33

CX LogD: -7.53

Aromatic Rings: 2

Heavy Atoms: 35

QED Weighted: 0.32

Np Likeness Score: 0.53

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