(5S,8S,11S,14S,17S,20S,23S,26S,29S,32S,35S,38S,41S,44S)-26-((1H-imidazol-5-yl)methyl)-44-amino-20-(2-amino-2-oxoethyl)-35-(4-aminobutyl)-17-sec-butyl-29,38-bis(3-guanidinopropyl)-32-((R)-1-hydroxyethyl)-11,14,41-triisobutyl-23-isopropyl-8,45-dimethyl-5-(2-(methylthio)ethyl)-4,7,10,13,16,19,22,25,28,31,34,37,40,43-tetradecaoxo-3,6,9,12,15,18,21,24,27,30,33,36,39,42-tetradecaazahexatetracontan-1-oic acid

ID: ALA4520983

PubChem CID: 155542535

Max Phase: Preclinical

Molecular Formula: C76H137N25O18S

Molecular Weight: 1721.16

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](C)C(=O)N[C@@H](CCSC)C(=O)NCC(=O)O

Standard InChI: InChI=1S/C76H137N25O18S/c1-16-42(12)59(73(118)97-52(31-39(6)7)68(113)94-50(29-37(2)3)66(111)89-43(13)61(106)90-49(24-28-120-15)62(107)87-35-56(104)105)100-70(115)54(33-55(78)103)98-72(117)58(41(10)11)99-69(114)53(32-45-34-84-36-88-45)95-64(109)48(23-20-27-86-76(82)83)93-74(119)60(44(14)102)101-65(110)46(21-17-18-25-77)91-63(108)47(22-19-26-85-75(80)81)92-67(112)51(30-38(4)5)96-71(116)57(79)40(8)9/h34,36-44,46-54,57-60,102H,16-33,35,77,79H2,1-15H3,(H2,78,103)(H,84,88)(H,87,107)(H,89,111)(H,90,106)(H,91,108)(H,92,112)(H,93,119)(H,94,113)(H,95,109)(H,96,116)(H,97,118)(H,98,117)(H,99,114)(H,100,115)(H,101,110)(H,104,105)(H4,80,81,85)(H4,82,83,86)/t42-,43-,44+,46-,47-,48-,49-,50-,51-,52-,53-,54-,57-,58-,59-,60-/m0/s1

Standard InChI Key: SNMQOMNOFVJKTE-FLYKLPPHSA-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: 1721.16	Molecular Weight (Monoisotopic): 1720.0294	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