NA

ID: ALA4059991

Chembl Id: CHEMBL4059991

PubChem CID: 137637214

Max Phase: Preclinical

Molecular Formula: C117H160N32O28S3

Molecular Weight: 2558.96

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(=O)N[C@H]1CSCc2cc3cc(c2)CSC[C@H](C(=O)N[C@@H](C)C(=O)N(C)CC(=O)N(C)CC(=O)N(C)CC(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@H](CCCNC(=N)N)C(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2c[nH]c4ccccc24)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CSC3)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(N)=O)NC1=O

Standard InChI:  InChI=1S/C117H160N32O28S3/c1-59(2)37-78-100(161)141-86(105(166)129-60(3)111(172)146(9)52-95(156)145(8)51-94(155)144(7)50-93(154)132-76(27-16-32-124-116(120)121)98(159)133-77(115(176)177)28-17-33-125-117(122)123)57-179-54-65-38-64-39-66(40-65)55-180-58-87(114(175)149-36-20-31-90(149)109(170)137-79(41-67-47-126-73-24-13-10-21-70(67)73)101(162)135-83(46-96(157)158)99(160)130-61(4)112(173)147-34-18-29-88(147)107(168)136-78)142-103(164)80(42-68-48-127-74-25-14-11-22-71(68)74)138-108(169)89-30-19-35-148(89)113(174)84(45-92(119)153)140-102(163)81(43-69-49-128-75-26-15-12-23-72(69)75)139-110(171)97(62(5)150)143-104(165)82(44-91(118)152)134-106(167)85(56-178-53-64)131-63(6)151/h10-15,21-26,38-40,47-49,59-62,76-90,97,126-128,150H,16-20,27-37,41-46,50-58H2,1-9H3,(H2,118,152)(H2,119,153)(H,129,166)(H,130,160)(H,131,151)(H,132,154)(H,133,159)(H,134,167)(H,135,162)(H,136,168)(H,137,170)(H,138,169)(H,139,171)(H,140,163)(H,141,161)(H,142,164)(H,143,165)(H,157,158)(H,176,177)(H4,120,121,124)(H4,122,123,125)/t60-,61-,62+,76+,77+,78-,79-,80-,81-,82-,83-,84-,85-,86+,87-,88-,89-,90-,97-/m0/s1

Standard InChI Key:  OHOYFNPMBCNOTR-QFZQKJJLSA-N

Alternative Forms

1. Parent:

   

   ALA4059991

   ---

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: 2558.96

Molecular Weight (Monoisotopic): 2557.1242

AlogP: ┄

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#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

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Np Likeness Score: ┄

References

1. Teufel DP, Bennett G, Harrison H, van Rietschoten K, Pavan S, Stace C, Le Floch F, Van Bergen T, Vermassen E, Barbeaux P, Hu TT, Feyen JHM, Vanhove M..  (2018)  Stable and Long-Lasting, Novel Bicyclic Peptide Plasma Kallikrein Inhibitors for the Treatment of Diabetic Macular Edema.,  61  (7): [PMID:29517911] [10.1021/acs.jmedchem.7b01625]

Source

Source(1):

• Scientific Literature