(2S)-2-[[(3S,6S,9S,12S,20S)-12-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-acetamido-4-methyl-pentanoyl]amino]-3-hydroxy-butanoyl]amino]propanoyl]amino]-6-[(4-hydroxyphenyl)methyl]-9-(1H-imidazol-5-ylmethyl)-3-(1H-indol-3-ylmethyl)-2,5,8,11,14-pentaoxo-1,4,7,10,15-pentazacycloicosane-20-carbonyl]amino]-N-[(1S)-1-[[(1S,2R)-1-[[(1S)-2-[2-[2-[2-[[(1S)-5-[3-[(2S,5R,8S,11S,14R,17S,20R)-5-benzyl-11,14,17,20-tetrakis(3-guanidinopropyl)-8-(2-naphthylmethyl)-3,6,9,12,15,18,21-heptaoxo-1,4,7,10,13,16,19-heptazacyclohenicos-2-yl]propanoylamino]-1-carbamoyl-pentyl]amino]-2-oxo-ethoxy]ethoxy]ethylamino]-1-(hydroxymethyl)-2-oxo-ethyl]carbamoyl]-2-hydroxy-propyl]carbamoyl]-3-methyl-butyl]pentanediamide

ID: ALA4548664

PubChem CID: 155549013

Max Phase: Preclinical

Molecular Formula: C132H196N40O31

Molecular Weight: 2839.27

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)NCCOCCOCC(=O)N[C@@H](CCCCNC(=O)CC[C@@H]2NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc3ccc4ccccc4c3)NC(=O)[C@@H](Cc3ccccc3)NC2=O)C(N)=O)[C@@H](C)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2cnc[nH]2)NC1=O)[C@@H](C)O

Standard InChI:  InChI=1S/C132H196N40O31/c1-70(2)56-94(154-75(8)176)125(198)171-107(73(6)174)127(200)153-72(5)110(183)163-101-64-105(180)145-47-19-17-31-87(159-122(195)99(62-81-65-151-85-29-15-14-28-84(81)85)168-121(194)97(60-77-37-40-83(177)41-38-77)166-123(196)100(169-124(101)197)63-82-66-143-69-152-82)112(185)161-92(42-44-103(133)178)117(190)164-95(57-71(3)4)126(199)172-108(74(7)175)128(201)170-102(67-173)111(184)146-52-53-202-54-55-203-68-106(181)155-86(109(134)182)30-16-18-46-144-104(179)45-43-93-118(191)165-96(59-76-24-10-9-11-25-76)120(193)167-98(61-78-36-39-79-26-12-13-27-80(79)58-78)119(192)160-91(35-23-51-150-132(141)142)115(188)157-89(33-21-49-148-130(137)138)113(186)156-88(32-20-48-147-129(135)136)114(187)158-90(116(189)162-93)34-22-50-149-131(139)140/h9-15,24-29,36-41,58,65-66,69-74,86-102,107-108,151,173-175,177H,16-23,30-35,42-57,59-64,67-68H2,1-8H3,(H2,133,178)(H2,134,182)(H,143,152)(H,144,179)(H,145,180)(H,146,184)(H,153,200)(H,154,176)(H,155,181)(H,156,186)(H,157,188)(H,158,187)(H,159,195)(H,160,192)(H,161,185)(H,162,189)(H,163,183)(H,164,190)(H,165,191)(H,166,196)(H,167,193)(H,168,194)(H,169,197)(H,170,201)(H,171,198)(H,172,199)(H4,135,136,147)(H4,137,138,148)(H4,139,140,149)(H4,141,142,150)/t72-,73+,74+,86-,87-,88-,89+,90+,91-,92-,93-,94-,95-,96+,97-,98-,99-,100-,101-,102-,107-,108-/m0/s1

Standard InChI Key:  NGDZEKYWNIWXCO-KOQUPJNSSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4548664

   ---

Molecule Features

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: 2839.27

Molecular Weight (Monoisotopic): 2837.4990

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. Dougherty PG, Wen J, Pan X, Koley A, Ren JG, Sahni A, Basu R, Salim H, Appiah Kubi G, Qian Z, Pei D..  (2019)  Enhancing the Cell Permeability of Stapled Peptides with a Cyclic Cell-Penetrating Peptide.,  62  (22): [PMID:31657556] [10.1021/acs.jmedchem.9b00456]

Source

Source(1):

• Scientific Literature