(3S)-3-[[2-[2-[2-[[2-[[(2R)-3-(acetamidomethylsulfanyl)-2-[[(2S)-2-[[2-(dimethylamino)acetyl]amino]-3-hydroxy-propanoyl]amino]propanoyl]amino]acetyl]amino]ethoxy]ethoxy]acetyl]amino]-4-[[(1S)-4-amino-1-[[(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]carbamoyl]-4-oxo-butyl]amino]-4-oxo-butanoic acid

ID: ALA3978275

PubChem CID: 134151609

Max Phase: Preclinical

Molecular Formula: C68H106N20O21S2

Molecular Weight: 1603.85

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)[C@H](CC(=O)O)NC(=O)COCCOCCNC(=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/C68H106N20O21S2/c1-36(2)22-46(64(103)82-44(59(70)98)16-21-110-9)84-65(104)48(24-41-27-71-34-76-41)79-54(93)29-75-68(107)58(37(3)4)87-60(99)38(5)78-63(102)47(23-40-26-73-43-13-11-10-12-42(40)43)85-62(101)45(14-15-52(69)91)83-66(105)49(25-57(96)97)80-56(95)32-109-20-19-108-18-17-72-53(92)28-74-61(100)51(33-111-35-77-39(6)90)86-67(106)50(31-89)81-55(94)30-88(7)8/h10-13,26-27,34,36-38,44-51,58,73,89H,14-25,28-33,35H2,1-9H3,(H2,69,91)(H2,70,98)(H,71,76)(H,72,92)(H,74,100)(H,75,107)(H,77,90)(H,78,102)(H,79,93)(H,80,95)(H,81,94)(H,82,103)(H,83,105)(H,84,104)(H,85,101)(H,86,106)(H,87,99)(H,96,97)/t38-,44-,45-,46-,47-,48-,49-,50-,51-,58-/m0/s1

Standard InChI Key: DNWRXHPLPVVZLV-BDJHEDKBSA-N

Molfile:

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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: 1603.85	Molecular Weight (Monoisotopic): 1602.7283	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)

Molecule Features

Drug Indications

Mechanisms of Action

Calculated Properties

References

Source