2-[(13S,16S,19S,22S,25S,28S,31S,34S)-22-(4-aminobutyl)-19,28-bis[(2S)-butan-2-yl]-13,34-bis(carboxymethyl)-25-(hydroxymethyl)-31-[(4-hydroxyphenyl)methyl]-12,15,18,21,24,27,30,33,36-nonaoxo-2-oxa-11,14,17,20,23,26,29,32,35-nonaazatetracyclo[37.4.0.0^{3,8}.0^{4,43}]tritetraconta-1(43),3(8),4,6,39,41-hexaen-16-yl]acetic acid

ID: ALA2153729

PubChem CID: 53392856

Max Phase: Preclinical

Molecular Formula: C59H78N10O18

Molecular Weight: 1215.33

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(=O)O)NC(=O)CCc2cccc3c2oc2c(cccc23)CCNC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC1=O

Standard InChI:  InChI=1S/C59H78N10O18/c1-5-30(3)48-58(85)66-42(28-47(77)78)55(82)65-40(26-45(73)74)52(79)61-24-22-34-12-10-14-37-36-13-9-11-33(50(36)87-51(34)37)18-21-44(72)62-41(27-46(75)76)54(81)64-39(25-32-16-19-35(71)20-17-32)56(83)69-49(31(4)6-2)59(86)67-43(29-70)57(84)63-38(53(80)68-48)15-7-8-23-60/h9-14,16-17,19-20,30-31,38-43,48-49,70-71H,5-8,15,18,21-29,60H2,1-4H3,(H,61,79)(H,62,72)(H,63,84)(H,64,81)(H,65,82)(H,66,85)(H,67,86)(H,68,80)(H,69,83)(H,73,74)(H,75,76)(H,77,78)/t30-,31-,38-,39-,40-,41-,42-,43-,48-,49-/m0/s1

Standard InChI Key:  KQDKFGJGDXVQTK-WYSFNPDNSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA2153729

   2-[(13S,16S,19S,22S,25S,28S,31S,34S)-22-(4-aminobutyl)-19,28-bis[(2S)-butan-2-yl]-13,16-bis(carboxymethyl)-25-(hydroxymethyl)-31-[(4-hydroxyphenyl)methyl]-12,15,18,21,24,27,30,33,36-nonaoxo-2-oxa-11,14,17,20,23,26,29,32,35-nonazatetracyclo[37.4.0.03,8.04,

Molecule Features

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: 1215.33

Molecular Weight (Monoisotopic): 1214.5496

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. Gokhale A, Weldeghiorghis TK, Taneja V, Satyanarayanajois SD..  (2011)  Conformationally constrained peptides from CD2 to modulate protein-protein interactions between CD2 and CD58.,  54  (15): [PMID:21755948] [10.1021/jm200004e]

Source

Source(1):

• Scientific Literature