US8952128, 27

ID: ALA3647702

PubChem CID: 91809303

Max Phase: Preclinical

Molecular Formula: C90H115FN18O12

Molecular Weight: 1660.02

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(=O)N(CCC(=O)N[C@@H](CN[C@@H]1CCCCNC(=O)[C@H](Cc2ccc(F)cc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCNC(=N)N)NC1=O)Cc1ccc(O)cc1)C[C@@H]1C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]2N(C)C1

Standard InChI:  InChI=1S/C90H115FN18O12/c1-54(110)81-89(121)106-74(46-59-29-33-63(91)34-30-59)82(114)95-39-15-13-25-71(99-51-64(42-58-31-35-65(112)36-32-58)100-79(113)37-41-109(55(2)111)53-60-43-68-67-23-16-27-70-80(67)62(50-98-70)48-78(68)108(3)52-60)83(115)101-73(28-17-40-96-90(93)94)84(116)103-75(44-56-18-6-4-7-19-56)86(118)104-76(45-57-20-8-5-9-21-57)87(119)105-77(47-61-49-97-69-24-11-10-22-66(61)69)88(120)102-72(85(117)107-81)26-12-14-38-92/h4-11,16,18-24,27,29-36,49-50,54,60,64,68,71-78,81,97-99,110,112H,12-15,17,25-26,28,37-48,51-53,92H2,1-3H3,(H,95,114)(H,100,113)(H,101,115)(H,102,120)(H,103,116)(H,104,118)(H,105,119)(H,106,121)(H,107,117)(H4,93,94,96)/t54-,60-,64-,68-,71-,72+,73+,74+,75+,76+,77-,78-,81+/m1/s1

Standard InChI Key:  IHQBULKQURABNA-OJFUHMMESA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA3647702

   3-[[(6aR,9R,10aR)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methyl-acetylamino]-N-[(2R)-1-[[(3S,6S,9S,12R,15S,18S,21S,24R)-9-(4-aminobutyl)-15,18-dibenzyl-21-(3-carbamimidamidopropyl)-3-[(4-fluorophenyl)methyl]-6-[(1R)-1-hydroxyeth

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 1660.02

Molecular Weight (Monoisotopic): 1658.8926

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.  (2015)  Somatostatin-dopamine chimeric analogs, 

Source

Source(1):

• BindingDB Database