ID: ALA4071405

Max Phase: Preclinical

Molecular Formula: C102H152N32O31S4

Molecular Weight: 2450.80

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)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/C102H152N32O31S4/c1-48(2)33-62-87(151)124-65(36-55-38-109-47-116-55)85(149)114-40-76(142)120-63(34-53-18-22-56(137)23-19-53)84(148)113-41-77(143)121-69(100(164)165)46-169-168-45-68-90(154)123-61(14-9-29-111-102(107)108)98(162)133-31-10-15-70(133)91(155)115-42-74(140)118-60(26-27-73(104)139)86(150)130-80(51(6)135)95(159)127-67(89(153)117-50(5)82(146)122-59(13-8-28-110-101(105)106)83(147)112-39-75(141)119-62)44-167-166-43-58(103)97(161)132-30-11-16-71(132)92(156)126-66(37-78(144)145)99(163)134-32-12-17-72(134)93(157)129-79(49(3)4)94(158)125-64(35-54-20-24-57(138)25-21-54)88(152)131-81(52(7)136)96(160)128-68/h18-25,38,47-52,58-72,79-81,135-138H,8-17,26-37,39-46,103H2,1-7H3,(H2,104,139)(H,109,116)(H,112,147)(H,113,148)(H,114,149)(H,115,155)(H,117,153)(H,118,140)(H,119,141)(H,120,142)(H,121,143)(H,122,146)(H,123,154)(H,124,151)(H,125,158)(H,126,156)(H,127,159)(H,128,160)(H,129,157)(H,130,150)(H,131,152)(H,144,145)(H,164,165)(H4,105,106,110)(H4,107,108,111)/t50-,51+,52+,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-,72-,79-,80-,81-/m0/s1

Standard InChI Key:  LJZKOXKLIQFJMJ-LRIORERKSA-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: 2450.80

Molecular Weight (Monoisotopic): 2449.0184

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