ID: ALA4087754

Max Phase: Preclinical

Molecular Formula: C136H207N43O43S5

Molecular Weight: 3292.74

Molecule Type: Small molecule

Associated Items:

Representations

Canonical SMILES:  CSCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)[C@@H]1CSSC[C@@H]2NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc3ccc(O)cc3)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]3CCCN3C(=O)[C@H](CC(=O)O)NC(=O)[C@@H]3CCCN3C(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@@H]3CCCN3C(=O)[C@H](CO)NC(=O)[C@@H](N)CCCNC(=N)N)CSSC[C@H](NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@@H]3CCCN3C(=O)[C@H](CCCNC(=N)N)NC2=O)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)NCC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)NCC(=O)N1)C(=O)N[C@@H](CC(=O)O)C(=O)O

Standard InChI:  InChI=1S/C136H207N43O43S5/c1-64(2)46-80-114(202)163-83(49-72-52-145-63-153-72)111(199)151-54-100(189)158-81(47-70-26-30-73(184)31-27-70)110(198)150-55-101(190)159-88(117(205)155-67(6)128(216)175-40-14-22-93(175)121(209)161-78(36-45-223-9)112(200)166-85(133(221)222)51-103(193)194)59-224-225-61-90-119(207)162-79(20-12-39-148-136(143)144)129(217)176-41-13-21-92(176)120(208)152-56-98(187)156-77(34-35-97(138)186)113(201)173-105(68(7)182)126(214)169-89(118(206)154-66(5)107(195)160-76(19-11-38-147-135(141)142)109(197)149-53-99(188)157-80)60-226-227-62-91(171-116(204)86(57-180)167-123(211)95-24-15-43-178(95)131(219)87(58-181)168-108(196)75(137)18-10-37-146-134(139)140)132(220)179-44-16-23-94(179)122(210)165-84(50-102(191)192)130(218)177-42-17-25-96(177)124(212)172-104(65(3)4)125(213)164-82(48-71-28-32-74(185)33-29-71)115(203)174-106(69(8)183)127(215)170-90/h26-33,52,63-69,75-96,104-106,180-185H,10-25,34-51,53-62,137H2,1-9H3,(H2,138,186)(H,145,153)(H,149,197)(H,150,198)(H,151,199)(H,152,208)(H,154,206)(H,155,205)(H,156,187)(H,157,188)(H,158,189)(H,159,190)(H,160,195)(H,161,209)(H,162,207)(H,163,202)(H,164,213)(H,165,210)(H,166,200)(H,167,211)(H,168,196)(H,169,214)(H,170,215)(H,171,204)(H,172,212)(H,173,201)(H,174,203)(H,191,192)(H,193,194)(H,221,222)(H4,139,140,146)(H4,141,142,147)(H4,143,144,148)/t66-,67-,68+,69+,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,104-,105-,106-/m0/s1

Standard InChI Key:  DRAUTLXCGKNNRM-SEACFYCPSA-N

Associated Targets(Human)

NCI-H69 709 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Associated Targets(non-human)

Mus musculus 284745 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: Small moleculeTopical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Drug Indications

MESH IDMESH Heading EFO IDsEFO TermsMax Phase for IndicationReferences

Mechanisms of Action

Mechanism of ActionAction Typetarget IDTarget NameTarget TypeTarget OrganismBinding Site NameReferences

Properties

Molecular Weight: 3292.74Molecular Weight (Monoisotopic): 3290.3936AlogP: #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