ID: ALA4064951

Max Phase: Preclinical

Molecular Formula: C105H157N33O32S5

Molecular Weight: 2553.94

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(C)C[C@@H]1NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@@H]2CSSC[C@H](N)C(=O)N3CCC[C@H]3C(=O)N[C@@H](CC(=O)O)C(=O)N3CCC[C@H]3C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CSSC[C@@H](C(=O)N[C@@H](CS)C(=O)O)NC(=O)CNC(=O)[C@H](Cc3ccc(O)cc3)NC(=O)CNC(=O)[C@H](Cc3cnc[nH]3)NC1=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N2

Standard InChI:  InChI=1S/C105H157N33O32S5/c1-49(2)33-63-89(155)127-66(36-56-38-112-48-119-56)87(153)117-40-78(146)123-64(34-54-18-22-57(141)23-19-54)86(152)116-41-79(147)124-69(92(158)130-68(43-171)103(169)170)45-174-175-47-71-93(159)126-62(14-9-29-114-105(110)111)101(167)137-31-10-15-72(137)94(160)118-42-76(144)121-61(26-27-75(107)143)88(154)134-82(52(6)139)98(164)131-70(91(157)120-51(5)84(150)125-60(13-8-28-113-104(108)109)85(151)115-39-77(145)122-63)46-173-172-44-59(106)100(166)136-30-11-16-73(136)95(161)129-67(37-80(148)149)102(168)138-32-12-17-74(138)96(162)133-81(50(3)4)97(163)128-65(35-55-20-24-58(142)25-21-55)90(156)135-83(53(7)140)99(165)132-71/h18-25,38,48-53,59-74,81-83,139-142,171H,8-17,26-37,39-47,106H2,1-7H3,(H2,107,143)(H,112,119)(H,115,151)(H,116,152)(H,117,153)(H,118,160)(H,120,157)(H,121,144)(H,122,145)(H,123,146)(H,124,147)(H,125,150)(H,126,159)(H,127,155)(H,128,163)(H,129,161)(H,130,158)(H,131,164)(H,132,165)(H,133,162)(H,134,154)(H,135,156)(H,148,149)(H,169,170)(H4,108,109,113)(H4,110,111,114)/t51-,52+,53+,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-,72-,73-,74-,81-,82-,83-/m0/s1

Standard InChI Key:  MHPBMQWHIZBURF-XISUCBLESA-N

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

Properties

Molecular Weight: 2553.94

Molecular Weight (Monoisotopic): 2552.0276

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. Bansal PS, Smout MJ, Wilson D, Cobos Caceres C, Dastpeyman M, Sotillo J, Seifert J, Brindley PJ, Loukas A, Daly NL..  (2017)  Development of a Potent Wound Healing Agent Based on the Liver Fluke Granulin Structural Fold.,  60  (10): [PMID:28425707] [10.1021/acs.jmedchem.7b00047]

Source

Source(1):

• Scientific Literature