ID: ALA449489

Max Phase: Preclinical

Molecular Formula: C45H63N7O9

Molecular Weight: 846.04

Molecule Type: Small molecule

Representations

Synonyms (1): Myxochromide A3
Synonyms from Alternative Forms(1):

Canonical SMILES:  C/C=C/C=C/C=C/C=C/C=C/C=C/C=C/C=C/C(=O)N(C)[C@@H]1C(=O)N[C@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)O[C@@H]1C

Standard InChI:  InChI=1S/C45H63N7O9/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-25-38(54)51(7)39-33(6)61-45(60)34(26-27-37(46)53)49-40(55)31(4)47-42(57)36-24-23-28-52(36)44(59)35(29-30(2)3)50-41(56)32(5)48-43(39)58/h8-22,25,30-36,39H,23-24,26-29H2,1-7H3,(H2,46,53)(H,47,57)(H,48,58)(H,49,55)(H,50,56)/b9-8+,11-10+,13-12+,15-14+,17-16+,19-18+,21-20+,25-22+/t31-,32+,33+,34-,35-,36-,39-/m0/s1

Standard InChI Key:  AVZDSYLYOJKQEK-LNUMTBDJSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 846.04

Molecular Weight (Monoisotopic): 845.4687

AlogP: 2.51

#Rotatable Bonds: 14

Polar Surface Area: 226.41

Molecular Species: NEUTRAL

HBA: 9

HBD: 5

#RO5 Violations: 1

HBA (Lipinski): 16

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 11.64

CX Basic pKa:

CX LogP: 2.02

CX LogD: 2.02

Aromatic Rings: 0

Heavy Atoms: 61

QED Weighted: 0.10

Np Likeness Score: 0.71

References

1. Ohlendorf B, Kehraus S, König GM..  (2008)  Myxochromide B3, a new member of the myxochromide family of secondary metabolites.,  71  (10): [PMID:18803421] [10.1021/np800319v]

Source

Source(1):

• Scientific Literature