(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)-8-benzyl-17-sec-butyl-29,38-bis(3-guanidinopropyl)-32-((R)-1-hydroxyethyl)-11,14,41-triisobutyl-23-isopropyl-35,45-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: ALA4475768

PubChem CID: 155537704

Max Phase: Preclinical

Molecular Formula: C79H134N24O18S

Molecular Weight: 1740.16

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](C)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(=O)O

Standard InChI: InChI=1S/C79H134N24O18S/c1-16-44(12)62(76(120)99-54(32-41(6)7)70(114)95-52(30-39(2)3)69(113)96-55(33-47-22-18-17-19-23-47)71(115)93-51(26-29-122-15)65(109)89-37-59(106)107)102-73(117)57(35-58(80)105)100-75(119)61(43(10)11)101-72(116)56(34-48-36-86-38-90-48)97-67(111)50(25-21-28-88-79(84)85)94-77(121)63(46(14)104)103-64(108)45(13)91-66(110)49(24-20-27-87-78(82)83)92-68(112)53(31-40(4)5)98-74(118)60(81)42(8)9/h17-19,22-23,36,38-46,49-57,60-63,104H,16,20-21,24-35,37,81H2,1-15H3,(H2,80,105)(H,86,90)(H,89,109)(H,91,110)(H,92,112)(H,93,115)(H,94,121)(H,95,114)(H,96,113)(H,97,111)(H,98,118)(H,99,120)(H,100,119)(H,101,116)(H,102,117)(H,103,108)(H,106,107)(H4,82,83,87)(H4,84,85,88)/t44-,45-,46+,49-,50-,51-,52-,53-,54-,55-,56-,57-,60-,61-,62-,63-/m0/s1

Standard InChI Key: MYPPUTDFJVPAKV-QWMJGUSESA-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: 1740.16	Molecular Weight (Monoisotopic): 1739.0029	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