(16S,12S,14S,15R)-3-hexyl-12,14-dihydroxy-15-methyl-6-((1S,2R,3S,4S)-1,2,4-trihydroxy-3,5,7-trimethylnona-5,7-dien-1-yl)-5-oxa-1(4,2)-thiazolacyclopentadecaphane-2,8,10-trien-4-one

ID: ALA5278702

Max Phase: Preclinical

Molecular Formula: C35H53NO7S

Molecular Weight: 631.88

Names and Identifiers

Canonical SMILES:  C/C=C(C)/C=C(\C)[C@@H](O)[C@H](C)[C@@H](O)[C@H](O)[C@@H]1C/C=C\C=C\[C@@H](O)C[C@H](O)[C@@H](C)c2nc(cs2)/C=C(\CCCCCC)C(=O)O1

Standard InChI:  InChI=1S/C35H53NO7S/c1-7-9-10-12-15-26-19-27-21-44-34(36-27)24(5)29(38)20-28(37)16-13-11-14-17-30(43-35(26)42)33(41)32(40)25(6)31(39)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:  CGUNOWXWUXNOPE-VHIBFKCNSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5278702

   ---

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

Calculated Properties

Molecular Weight: 631.88

Molecular Weight (Monoisotopic): 631.3543

AlogP: 5.77

#Rotatable Bonds: 11

Polar Surface Area: 140.34

Molecular Species: NEUTRAL

HBA: 9

HBD: 5

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 13.04

CX Basic pKa: 2.25

CX LogP: 5.61

CX LogD: 5.61

Aromatic Rings: 1

Heavy Atoms: 44

QED Weighted: 0.12

Np Likeness Score: 2.01

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