6-(3-amino-3-oxopropyl)-12-(3-(1-(12-(3-amino-3-oxopropyl)-7-(4-aminobutyl)-9-(4-bromophenethylcarbamoyl)-17-(4-bromophenyl)-6-(4-carboxybutyl)-10-(2-carboxyethyl)-5,13-dioxo-4,6,9,12,14-pentaazaheptadecyl)cyclohexyl)propylcarbamoyl)-11-(4-aminobutyl)-9-(4-bromophenethylcarbamoyl)-1-(4-bromophenyl)-8-(2-carboxyethyl)-5-oxo-14-(2-phenylacetamido)-4,6,9,12-tetraazaheptadecan-17-oic acid

ID: ALA4524068

PubChem CID: 155543879

Max Phase: Preclinical

Molecular Formula: C56H81Br2N9O9

Molecular Weight: 1184.13

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  NCCCCC(CN(C(=O)NCCc1ccc(Br)cc1)C(CCC(=O)O)CN(CCC(N)=O)C(=O)NCCCc1ccc(Br)cc1)N(CC(CCC(=O)O)NC(=O)Cc1ccccc1)C(=O)NCCCC1CCCCC1

Standard InChI:  InChI=1S/C56H81Br2N9O9/c57-45-22-18-42(19-23-45)16-10-33-61-54(74)65(36-31-50(60)68)39-49(27-29-53(72)73)67(56(76)63-35-30-43-20-24-46(58)25-21-43)40-48(17-7-8-32-59)66(55(75)62-34-9-15-41-11-3-1-4-12-41)38-47(26-28-52(70)71)64-51(69)37-44-13-5-2-6-14-44/h2,5-6,13-14,18-25,41,47-49H,1,3-4,7-12,15-17,26-40,59H2,(H2,60,68)(H,61,74)(H,62,75)(H,63,76)(H,64,69)(H,70,71)(H,72,73)

Standard InChI Key:  HOKOUJKXFMCMKO-UHFFFAOYSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA4524068

   ---

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: 1184.13

Molecular Weight (Monoisotopic): 1181.4524

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. Hayashi R, Wang D, Hara T, Iera JA, Durell SR, Appella DH..  (2009)  N-acylpolyamine inhibitors of HDM2 and HDMX binding to p53.,  17  (23): [PMID:19880322] [10.1016/j.bmc.2009.10.032]

Source

Source(1):

• Scientific Literature