(S)-2-((2S,5S,8S,11S,14S,17S,20S,23S)-5-((1H-imidazol-5-yl)methyl)-23-amino-14-(4-aminobutyl)-8,17-bis(3-guanidinopropyl)-11-((R)-1-hydroxyethyl)-20-isobutyl-2-isopropyl-24-methyl-4,7,10,13,16,19,22-heptaoxo-3,6,9,12,15,18,21-heptaazapentacosanamido)-N1-((5S,8S,11S,14S,17S,18S)-5-(2-amino-2-oxoethylcarbamoyl)-8-benzyl-11,14-diisobutyl-18-methyl-7,10,13,16-tetraoxo-2-thia-6,9,12,15-tetraazaicosan-17-yl)succinamide

ID: ALA4520561

PubChem CID: 155542112

Max Phase: Preclinical

Molecular Formula: C82H142N26O17S

Molecular Weight: 1796.27

Molecule Type: Unknown

Associated Items:

Bioactivity Summary Target Summary Assay Summary

This compound is not in our inventory system

Names and Identifiers

Canonical SMILES: CC[C@H](C)[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)C(C)C)[C@@H](C)O)C(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCSC)C(=O)NCC(N)=O

Standard InChI: InChI=1S/C82H142N26O17S/c1-15-47(12)65(79(124)104-57(35-44(6)7)73(118)100-55(33-42(2)3)72(117)101-58(36-49-23-17-16-18-24-49)74(119)98-54(28-32-126-14)67(112)94-40-62(85)111)107-76(121)60(38-61(84)110)105-78(123)64(46(10)11)106-75(120)59(37-50-39-91-41-95-50)102-69(114)53(27-22-31-93-82(89)90)99-80(125)66(48(13)109)108-70(115)51(25-19-20-29-83)96-68(113)52(26-21-30-92-81(87)88)97-71(116)56(34-43(4)5)103-77(122)63(86)45(8)9/h16-18,23-24,39,41-48,51-60,63-66,109H,15,19-22,25-38,40,83,86H2,1-14H3,(H2,84,110)(H2,85,111)(H,91,95)(H,94,112)(H,96,113)(H,97,116)(H,98,119)(H,99,125)(H,100,118)(H,101,117)(H,102,114)(H,103,122)(H,104,124)(H,105,123)(H,106,120)(H,107,121)(H,108,115)(H4,87,88,92)(H4,89,90,93)/t47-,48+,51-,52-,53-,54-,55-,56-,57-,58-,59-,60-,63-,64-,65-,66-/m0/s1

Standard InChI Key: KMSKZWFBMQJBJO-VKXFQFOCSA-N

Molfile:

 
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M  END

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

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: 1796.27	Molecular Weight (Monoisotopic): 1795.0767	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. Beneker CM, Rovoli M, Kontopidis G, Röring M, Galda S, Braun S, Brummer T, McInnes C.. (2019) Design and Synthesis of Type-IV Inhibitors of BRAF Kinase That Block Dimerization and Overcome Paradoxical MEK/ERK Activation., 62 (8): [PMID:30977659] [10.1021/acs.jmedchem.8b01288]

Names and Identifiers

Alternative Forms

Associated Targets(Human)

Molecule Features

Drug Indications

Mechanisms of Action

Calculated Properties

References

Source