ID: ALA4522174

Max Phase: Preclinical

Molecular Formula: C49H71NO12

Molecular Weight: 866.10

Molecule Type: Unknown

Representations

Canonical SMILES:  CO[C@H]1[C@H](O[C@H]2/C=C\C=C\c3coc(n3)[C@H](C)[C@H](OC)C[C@@H](O)/C=C/C=C/C=C\[C@H](C)[C@@H]([C@@H](C)[C@@H](O)C[C@@H](C)O)OC(=O)/C=C\C=C\C=C/C(C)=C/[C@H]2C)O[C@H](C)[C@@H](O)[C@@H]1OC

Standard InChI:  InChI=1S/C49H71NO12/c1-31-21-15-11-14-18-26-43(54)62-45(35(5)40(53)28-34(4)51)32(2)22-16-12-13-17-24-39(52)29-42(56-8)36(6)48-50-38(30-59-48)23-19-20-25-41(33(3)27-31)61-49-47(58-10)46(57-9)44(55)37(7)60-49/h11-27,30,32-37,39-42,44-47,49,51-53,55H,28-29H2,1-10H3/b13-12+,14-11+,21-15-,22-16-,23-19+,24-17+,25-20-,26-18-,31-27+/t32-,33+,34+,35-,36+,37+,39-,40-,41-,42+,44+,45-,46-,47+,49-/m0/s1

Standard InChI Key:  OVMUGRSUGHRYEC-GUZWRBQESA-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: 866.10

Molecular Weight (Monoisotopic): 865.4976

AlogP: 6.88

#Rotatable Bonds: 9

Polar Surface Area: 179.40

Molecular Species: NEUTRAL

HBA: 13

HBD: 4

#RO5 Violations: 3

HBA (Lipinski): 13

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 13.11

CX Basic pKa: 0.12

CX LogP: 6.19

CX LogD: 6.19

Aromatic Rings: 1

Heavy Atoms: 62

QED Weighted: 0.19

Np Likeness Score: 1.87

References

1. Wang S, Gegenfurtner FA, Crevenna AH, Ziegenhain C, Kliesmete Z, Enard W, Müller R, Vollmar AM, Schneider S, Zahler S..  (2019)  Chivosazole A Modulates Protein-Protein Interactions of Actin.,  82  (7): [PMID:31260301] [10.1021/acs.jnatprod.9b00335]

Source

Source(1):

• Scientific Literature