ID: ALA4535000

Max Phase: Preclinical

Molecular Formula: C35H47NO9

Molecular Weight: 625.76

Molecule Type: Unknown

Representations

Canonical SMILES:  CO[C@@H](/C(C)=C/C=C/C(C)=C/c1coc(C)n1)[C@@H](C)[C@@H]1C[C@H](O)[C@H](C(C)=O)/C=C/[C@@H](C)[C@H]2C[C@H](CC(=O)O2)C[C@@H]2O[C@H]2C(=O)O1

Standard InChI:  InChI=1S/C35H47NO9/c1-19(13-26-18-42-24(6)36-26)9-8-10-21(3)33(41-7)22(4)30-17-28(38)27(23(5)37)12-11-20(2)29-14-25(16-32(39)43-29)15-31-34(44-31)35(40)45-30/h8-13,18,20,22,25,27-31,33-34,38H,14-17H2,1-7H3/b9-8+,12-11+,19-13+,21-10+/t20-,22+,25+,27+,28+,29-,30+,31+,33+,34-/m1/s1

Standard InChI Key:  PDQODGVNKONMSS-YMYCEKBJSA-N

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: 625.76

Molecular Weight (Monoisotopic): 625.3251

AlogP: 5.09

#Rotatable Bonds: 8

Polar Surface Area: 137.69

Molecular Species: NEUTRAL

HBA: 10

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 10

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa: 0.58

CX LogP: 3.54

CX LogD: 3.54

Aromatic Rings: 1

Heavy Atoms: 45

QED Weighted: 0.18

Np Likeness Score: 2.00

References

1. Carter AC, Petersen CL, Wendt KL, Helff SK, Risinger AL, Mooberry SL, Cichewicz RH..  (2019)  In Situ Ring Contraction and Transformation of the Rhizoxin Macrocycle through an Abiotic Pathway.,  82  (4): [PMID:30865445] [10.1021/acs.jnatprod.8b00974]

Source

Source(1):

• Scientific Literature