(2S)-2-[[2-[[2-[[(2R)-3-(acetamidomethylsulfanyl)-2-[[(2S)-2-[[2-(dimethylamino)acetyl]amino]-3-hydroxy-propanoyl]amino]propanoyl]amino]acetyl]amino]acetyl]amino]-N-[(1S)-2-[[(1S)-2-[[(1S)-1-[[2-[[(1S)-2-[[(1S)-1-[[(1S)-1-carbamoyl-3-methylsulfanyl-propyl]carbamoyl]-3-methyl-butyl]amino]-1-(1H-imidazol-5-ylmethyl)-2-oxo-ethyl]amino]-2-oxo-ethyl]carbamoyl]-2-methyl-propyl]amino]-1-methyl-2-oxo-ethyl]amino]-1-(1H-indol-3-ylmethyl)-2-oxo-ethyl]pentanediamide

ID: ALA3982939

PubChem CID: 134157363

Max Phase: Preclinical

Molecular Formula: C60H93N19O16S2

Molecular Weight: 1400.65

Molecule Type: Small molecule

This compound is available for customization.

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)CNC(=O)[C@H](CSCNC(C)=O)NC(=O)[C@H](CO)NC(=O)CN(C)C)C(C)C)C(N)=O

Standard InChI: InChI=1S/C60H93N19O16S2/c1-31(2)18-41(57(92)74-39(52(62)87)16-17-96-9)75-58(93)43(20-36-22-63-29-68-36)72-49(85)25-67-60(95)51(32(3)4)78-53(88)33(5)70-56(91)42(19-35-21-64-38-13-11-10-12-37(35)38)76-55(90)40(14-15-46(61)82)71-48(84)24-65-47(83)23-66-54(89)45(28-97-30-69-34(6)81)77-59(94)44(27-80)73-50(86)26-79(7)8/h10-13,21-22,29,31-33,39-45,51,64,80H,14-20,23-28,30H2,1-9H3,(H2,61,82)(H2,62,87)(H,63,68)(H,65,83)(H,66,89)(H,67,95)(H,69,81)(H,70,91)(H,71,84)(H,72,85)(H,73,86)(H,74,92)(H,75,93)(H,76,90)(H,77,94)(H,78,88)/t33-,39-,40-,41-,42-,43-,44-,45-,51-/m0/s1

Standard InChI Key: RKHYXBBBRBSHDU-IENTYHPUSA-N

Molfile:

     RDKit          2D

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M  END

Natural Product: No	Oral: No	Chemical Probe: No	Parenteral: No
Molecule Type: Small molecule	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: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 1400.65	Molecular Weight (Monoisotopic): 1399.6489	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: ┄

Names and Identifiers

Alternative Forms

Associated Targets(Human)

Associated Targets(non-human)

Molecule Features

Drug Indications

Mechanisms of Action

Calculated Properties

References

Source