[(1R,4S,5S,6S)-1-[(1S,2R,3R)-5-[3-[2-[2-[2-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylhydrazono]-2-acetoxy-1,3-dimethyl-pentyl]-6-[(2S,6R,8R,12S,15R,16R,17R,18R,20E)-16,18-dihydroxy-6,12-dimethoxy-8,11,15,17-tetramethyl-24-oxo-1-oxacyclotetracosa-4,10,20,22-tetraen-2-yl]-5-hydroxy-4-methyl-heptyl]-2-(dimethylamino)propanoate

ID: ALA4760181

PubChem CID: 162658643

Max Phase: Preclinical

Molecular Formula: C72H124N6O18S

Molecular Weight: 1393.88

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CO[C@H]1CC[C@@H](C)[C@@H](O)[C@H](C)[C@H](O)C/C=C/C=C/C(=O)O[C@H]([C@@H](C)[C@@H](O)[C@@H](C)CC[C@@H](OC(=O)C(C)N(C)C)[C@H](C)[C@H](OC(C)=O)[C@H](C)C/C=N/NC(=O)CCOCCOCCOCCOCCNC(=O)CCCC[C@@H]2SC[C@@H]3NC(=O)N[C@@H]32)C/C=C/[C@H](OC)C[C@H](C)C/C=C/1C

Standard InChI:  InChI=1S/C72H124N6O18S/c1-47-27-28-48(2)60(89-14)31-29-49(3)68(84)52(6)59(80)22-16-15-17-26-66(83)95-61(23-20-21-57(45-47)88-13)53(7)69(85)50(4)30-32-62(96-71(86)55(9)78(11)12)54(8)70(94-56(10)79)51(5)33-35-74-77-65(82)34-37-90-39-41-92-43-44-93-42-40-91-38-36-73-64(81)25-19-18-24-63-67-58(46-97-63)75-72(87)76-67/h15-17,20-21,26,28,35,47,49-55,57-63,67-70,80,84-85H,18-19,22-25,27,29-34,36-46H2,1-14H3,(H,73,81)(H,77,82)(H2,75,76,87)/b16-15+,21-20+,26-17+,48-28+,74-35+/t47-,49-,50+,51-,52-,53-,54+,55?,57+,58+,59-,60+,61+,62-,63+,67+,68-,69+,70-/m1/s1

Standard InChI Key:  LIDMGKIYCUJMON-HGUDXNQDSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4760181

   ---

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

Calculated Properties

Molecular Weight: 1393.88

Molecular Weight (Monoisotopic): 1392.8693

AlogP: ┄

#Rotatable Bonds: ┄

Polar Surface Area: ┄

Molecular Species: ┄

HBA: ┄

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): ┄

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: ┄

CX LogD: ┄

Aromatic Rings: ┄

Heavy Atoms: ┄

QED Weighted: ┄

Np Likeness Score: ┄

References

1. Hirayama Y,Yamagishi K,Suzuki T,Kawagishi H,Kita M,Kigoshi H.  (2016)  Analysis of the aplyronine A-induced protein-protein interaction between actin and tubulin by surface plasmon resonance.,  24  (12.0): [PMID:27161875] [10.1016/j.bmc.2016.04.049]

Source

Source(1):

• Scientific Literature