2-[(13S,16S,19S,22S,25S,28S)-19-(4-aminobutyl)-22-[(2S)-butan-2-yl]-13,28-bis(carboxymethyl)-25-[(4-hydroxyphenyl)methyl]-12,15,18,21,24,27,30-heptaoxo-2-oxa-11,14,17,20,23,26,29-heptaazatetracyclo[31.4.0.0^{3,8}.0^{4,37}]heptatriaconta-1(37),3(8),4,6,33,35-hexaen-16-yl]acetic acid

ID: ALA2153728

PubChem CID: 53392769

Max Phase: Preclinical

Molecular Formula: C50H62N8O15

Molecular Weight: 1015.09

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](CCCCN)NC1=O

Standard InChI:  InChI=1S/C50H62N8O15/c1-3-26(2)42-50(72)54-33(12-4-5-20-51)46(68)57-37(25-41(65)66)48(70)56-35(23-39(61)62)45(67)52-21-19-29-9-7-11-32-31-10-6-8-28(43(31)73-44(29)32)15-18-38(60)53-36(24-40(63)64)47(69)55-34(49(71)58-42)22-27-13-16-30(59)17-14-27/h6-11,13-14,16-17,26,33-37,42,59H,3-5,12,15,18-25,51H2,1-2H3,(H,52,67)(H,53,60)(H,54,72)(H,55,69)(H,56,70)(H,57,68)(H,58,71)(H,61,62)(H,63,64)(H,65,66)/t26-,33-,34-,35-,36-,37-,42-/m0/s1

Standard InChI Key:  BGEODEFTZLGQFL-GITVPZJDSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA2153728

   2-[(13S,16S,19S,22S,25S,28S)-19-(4-aminobutyl)-22-[(2S)-butan-2-yl]-13,16-bis(carboxymethyl)-25-[(4-hydroxyphenyl)methyl]-12,15,18,21,24,27,30-heptaoxo-2-oxa-11,14,17,20,23,26,29-heptazatetracyclo[31.4.0.03,8.04,37]heptatriaconta-1(33),3(8),4,6,34,36-hexa

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: 1015.09

Molecular Weight (Monoisotopic): 1014.4335

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