US8883771, 16

ID: ALA3699031

PubChem CID: 89982375

Max Phase: Preclinical

Molecular Formula: C70H82N12O8

Molecular Weight: 1219.50

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CN[C@@H](C)C(=O)N[C@H]1CN(C(=O)Nc2ccc(-c3ccc(NC(=O)N4CC[C@H]5CC[C@@H](C(=O)NC(c6ccccc6)c6ccccc6)N5C(=O)[C@@H](NC(=O)[C@H](C)NC)C4)c(C)c3)cc2C)CC[C@H]2CCC(C(=O)NC(c3ccccc3)c3ccccc3)N2C1=O

Standard InChI:  InChI=1S/C70H82N12O8/c1-43-39-51(27-31-55(43)75-69(89)79-37-35-53-29-33-59(81(53)67(87)57(41-79)73-63(83)45(3)71-5)65(85)77-61(47-19-11-7-12-20-47)48-21-13-8-14-22-48)52-28-32-56(44(2)40-52)76-70(90)80-38-36-54-30-34-60(82(54)68(88)58(42-80)74-64(84)46(4)72-6)66(86)78-62(49-23-15-9-16-24-49)50-25-17-10-18-26-50/h7-28,31-32,39-40,45-46,53-54,57-62,71-72H,29-30,33-38,41-42H2,1-6H3,(H,73,83)(H,74,84)(H,75,89)(H,76,90)(H,77,85)(H,78,86)/t45-,46-,53+,54+,57-,58-,59-,60?/m0/s1

Standard InChI Key:  KLPSFLKKWHHGGJ-KJASOUKJSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA3699031

   (5S,10aR)-3-N-[4-[4-[[(5S,8S,10aR)-8-(benzhydrylcarbamoyl)-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-3-carbonyl]amino]-3-methylphenyl]-2-methylphenyl]-8-N-benzhydryl-5-[[(2S)-2-(methylamino)pro

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: 1219.50

Molecular Weight (Monoisotopic): 1218.6379

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.  (2014)  Bivalent inhibitors of IAP proteins and therapeutic methods using the same, 

Source

Source(1):

• BindingDB Database