3-[(9R,12S,18S,21S,24S,27S,33S,39S,42S,45R)-9-(4-{5-[(3aS,4S,6aR)-2-oxo-hexahydro-1H-thieno[3,4-d]imidazolidin-4-yl]pentanamido}butyl)-45-carbamoyl-21,27-bis(2-carbamoylethyl)-42-(carbamoylmethyl)-12-(2-carboxyethyl)-24-({4-[difluoro(phosphono)methyl]phenyl}methyl)-7,10,13,19,22,25,28,34,37,40,43-undecaoxo-1,8,11,14,20,23,26,29,35,38,41,44,48,49-tetradecaazatetracyclo[45.2.1.0^{14,18}.0^{29,33}]pentaconta-47(50),48-dien-39-yl]propanoic acid

ID: ALA3427584

Chembl Id: CHEMBL3427584

PubChem CID: 118737895

Max Phase: Preclinical

Molecular Formula: C73H106F2N21O24PS

Molecular Weight: 1762.81

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  NC(=O)CC[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](CCCCNC(=O)CCCC[C@@H]2SC[C@@H]3NC(=O)N[C@@H]32)NC(=O)CCCCCn2cc(nn2)C[C@H](C(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@@H]2CCCN2C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccc(C(F)(F)P(=O)(O)O)cc2)NC1=O

Standard InChI:  InChI=1S/C73H106F2N21O24PS/c74-73(75,121(118,119)120)39-18-16-38(17-19-39)32-47-66(111)86-44(21-25-54(77)98)70(115)95-30-8-11-50(95)68(113)81-35-58(102)83-42(22-26-59(103)104)64(109)89-48(34-55(78)99)67(112)87-46(62(79)107)33-40-36-94(93-92-40)29-7-1-2-15-57(101)82-41(10-5-6-28-80-56(100)14-4-3-13-52-61-49(37-122-52)90-72(117)91-61)63(108)85-45(23-27-60(105)106)71(116)96-31-9-12-51(96)69(114)84-43(65(110)88-47)20-24-53(76)97/h16-19,36,41-52,61H,1-15,20-35,37H2,(H2,76,97)(H2,77,98)(H2,78,99)(H2,79,107)(H,80,100)(H,81,113)(H,82,101)(H,83,102)(H,84,114)(H,85,108)(H,86,111)(H,87,112)(H,88,110)(H,89,109)(H,103,104)(H,105,106)(H2,90,91,117)(H2,118,119,120)/t41-,42+,43+,44+,45+,46-,47+,48+,49+,50+,51+,52+,61+/m1/s1

Standard InChI Key:  ALHHKGJWXVOEHN-CXVNKNBPSA-N

Alternative Forms

1. Parent:

   

   ALA3427584

   ---

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: 1762.81

Molecular Weight (Monoisotopic): 1761.7146

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. Meyer C, Hoeger B, Chatterjee J, Köhn M..  (2015)  Azide-alkyne cycloaddition-mediated cyclization of phosphonopeptides and their evaluation as PTP1B binders and enrichment tools.,  23  (12): [PMID:25805211] [10.1016/j.bmc.2015.03.015]

Source

Source(1):

• Scientific Literature