(2S,5S,8S,11S,14S,17S,20S,23S,26S)-2,14-bis((1H-indol-3-yl)methyl)-26-amino-17-(2-amino-2-oxoethyl)-11,23-di-sec-butyl-20-(hydroxymethyl)-27-(1H-indol-3-yl)-8-isobutyl-5-(2-(methylthio)ethyl)-4,7,10,13,16,19,22,25-octaoxo-3,6,9,12,15,18,21,24-octaazaheptacosan-1-oic acid

ID: ALA4876425

PubChem CID: 164626548

Max Phase: Preclinical

Molecular Formula: C63H85N13O12S

Molecular Weight: 1248.52

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC[C@H](C)[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12)[C@@H](C)CC)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O

Standard InChI:  InChI=1S/C63H85N13O12S/c1-8-34(5)53(75-55(79)42(64)25-36-29-66-43-19-13-10-16-39(36)43)62(86)74-51(32-77)60(84)71-49(28-52(65)78)58(82)70-48(26-37-30-67-44-20-14-11-17-40(37)44)59(83)76-54(35(6)9-2)61(85)72-47(24-33(3)4)57(81)69-46(22-23-89-7)56(80)73-50(63(87)88)27-38-31-68-45-21-15-12-18-41(38)45/h10-21,29-31,33-35,42,46-51,53-54,66-68,77H,8-9,22-28,32,64H2,1-7H3,(H2,65,78)(H,69,81)(H,70,82)(H,71,84)(H,72,85)(H,73,80)(H,74,86)(H,75,79)(H,76,83)(H,87,88)/t34-,35-,42-,46-,47-,48-,49-,50-,51-,53-,54-/m0/s1

Standard InChI Key:  JNTUOCMBMNXTEB-JVGILAOSSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4876425

   ---

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: 1248.52

Molecular Weight (Monoisotopic): 1247.6161

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. Sgrignani J, Cecchinato V, Fassi EMA, D'Agostino G, Garofalo M, Danelon G, Pedotti M, Simonelli L, Varani L, Grazioso G, Uguccioni M, Cavalli A..  (2021)  Systematic Development of Peptide Inhibitors Targeting the CXCL12/HMGB1 Interaction.,  64  (18.0): [PMID:34510899] [10.1021/acs.jmedchem.1c00852]

Source

Source(1):

• Scientific Literature