(2S,11S,14S,34S)-28-amino-11-((1-(3-amino-3-oxopropyl)-3-(3-(4-fluorophenyl)propyl)ureido)methyl)-5-((1-(3-amino-3-oxopropyl)-3-(3-phenylpropyl)ureido)methyl)-2,14-bis(4-aminobutyl)-8,31-bis(aminomethyl)-N4,N12-bis(4-bromophenethyl)-16,26-dioxo-34-ureido-1,4,12,15,17,25-hexaazaspiro[bicyclo[13.11.9]pentatriacontane-21,1'-cyclohexane]-4,12-dicarboxamide

ID: ALA4524058

PubChem CID: 44472978

Max Phase: Preclinical

Molecular Formula: C51H86BrFN12O5

Molecular Weight: 1046.23

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  NCCCC[C@@H](CN(C(=O)NCCCC1CCCCC1)[C@@H](CCCCN)CN(C(=O)NCCc1ccc(Br)cc1)[C@@H](CCCCN)CN(CCC(N)=O)C(=O)NCCCc1ccc(F)cc1)NC(N)=O

Standard InChI:  InChI=1S/C51H86BrFN12O5/c52-42-23-19-41(20-24-42)27-34-61-51(70)65(45(17-5-8-30-55)37-63(35-28-47(57)66)49(68)59-32-11-15-40-21-25-43(53)26-22-40)38-46(18-6-9-31-56)64(36-44(62-48(58)67)16-4-7-29-54)50(69)60-33-10-14-39-12-2-1-3-13-39/h19-26,39,44-46H,1-18,27-38,54-56H2,(H2,57,66)(H,59,68)(H,60,69)(H,61,70)(H3,58,62,67)/t44-,45-,46-/m0/s1

Standard InChI Key:  YKVVSCKUORRVJW-LCALOIESSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA4524058

   3-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-(carbamoylamino)hexyl]-(3-cyclohexylpropylcarbamoyl)amino]hexyl]-[2-(4-bromophenyl)ethylcarbamoyl]amino]hexyl]-[3-(4-fluorophenyl)propylcarbamoyl]amino]propanamide

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: 1046.23

Molecular Weight (Monoisotopic): 1044.6012

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