ID: ALA5275385

Max Phase: Preclinical

Molecular Formula: C35H53NO8

Molecular Weight: 615.81

Representations

Canonical SMILES:  C/C=C(C)/C=C(\C)[C@@H](O)[C@H](C)[C@@H](O)[C@@H]1OC(=O)/C(CCCCCC)=C/c2coc(n2)[C@H](C)[C@@H](O)C[C@H](O)/C=C/C=C\C[C@@H]1O

Standard InChI:  InChI=1S/C35H53NO8/c1-7-9-10-12-15-26-19-27-21-43-34(36-27)24(5)30(39)20-28(37)16-13-11-14-17-29(38)33(44-35(26)42)32(41)25(6)31(40)23(4)18-22(3)8-2/h8,11,13-14,16,18-19,21,24-25,28-33,37-41H,7,9-10,12,15,17,20H2,1-6H3/b14-11-,16-13+,22-8+,23-18+,26-19+/t24-,25+,28-,29+,30+,31-,32-,33-/m1/s1

Standard InChI Key:  AWCISIDKHHUYHY-VHIBFKCNSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 615.81

Molecular Weight (Monoisotopic): 615.3771

AlogP: 5.30

#Rotatable Bonds: 10

Polar Surface Area: 153.48

Molecular Species: NEUTRAL

HBA: 9

HBD: 5

#RO5 Violations: 2

HBA (Lipinski): 9

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 13.42

CX Basic pKa: 0.09

CX LogP: 4.90

CX LogD: 4.90

Aromatic Rings: 1

Heavy Atoms: 44

QED Weighted: 0.13

Np Likeness Score: 1.99

References

1. Zhang HZ, Zhao ZL, Zhou CH..  (2018)  Recent advance in oxazole-based medicinal chemistry.,  144  [PMID:29288945] [10.1016/j.ejmech.2017.12.044]

Source

Source(1):

• Scientific Literature