ID: ALA451012

Max Phase: Preclinical

Molecular Formula: C51H74N8O10

Molecular Weight: 959.20

Molecule Type: Small molecule

Representations

Synonyms (1): Myxochromide B3
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)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/C51H74N8O10/c1-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-27-43(61)58(9)44-37(8)69-51(68)38(28-29-42(52)60)55-45(62)35(6)53-48(65)41-26-25-30-59(41)50(67)40(32-34(4)5)57-47(64)39(31-33(2)3)56-46(63)36(7)54-49(44)66/h10-24,27,33-41,44H,25-26,28-32H2,1-9H3,(H2,52,60)(H,53,65)(H,54,66)(H,55,62)(H,56,63)(H,57,64)/b11-10+,13-12+,15-14+,17-16+,19-18+,21-20+,23-22+,27-24+/t35-,36+,37+,38-,39-,40-,41-,44-/m0/s1

Standard InChI Key:  BBDFZPOSUPYDAK-BZPNHCEISA-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: 959.20

Molecular Weight (Monoisotopic): 958.5528

AlogP: 3.04

#Rotatable Bonds: 16

Polar Surface Area: 255.51

Molecular Species: NEUTRAL

HBA: 10

HBD: 6

#RO5 Violations: 2

HBA (Lipinski): 18

HBD (Lipinski): 7

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 11.53

CX Basic pKa:

CX LogP: 2.73

CX LogD: 2.73

Aromatic Rings: 0

Heavy Atoms: 69

QED Weighted: 0.07

Np Likeness Score: 0.69

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