ID: ALA5272637

Chembl Id: CHEMBL5272637

Max Phase: Preclinical

Molecular Formula: C130H209N49O40S6

Molecular Weight: 3290.81

Associated Items:

Names and Identifiers

Canonical SMILES:  CC[C@H](C)[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)CN)CSSC[C@@H]2NC(=O)[C@H](C)NC(=O)CNC(=O)[C@@H]3CCCN3C(=O)[C@@H]3CSSC[C@@H](C(=O)NCC(=O)N[C@@H](CO)C(=O)O)NC(=O)[C@H](Cc4ccc(O)cc4)NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CSSC[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)CNC1=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(=O)O)C(=O)N3)NC(=O)[C@H]([C@@H](C)CC)NC2=O

Standard InChI:  InChI=1S/C130H209N49O40S6/c1-6-63(3)100-122(215)155-54-94(187)157-70(23-11-13-35-131)106(199)163-72(24-12-14-36-132)110(203)174-84-58-221-223-60-86-118(211)162-69(25-15-37-145-126(135)136)103(196)151-51-96(189)160-78(45-90(134)183)104(197)152-52-95(188)159-76(44-67-31-33-68(182)34-32-67)112(205)172-83(105(198)153-53-97(190)161-82(56-181)125(218)219)57-220-225-62-88(176-115(208)80(47-99(193)194)169-116(209)81(55-180)170-114(207)79(46-98(191)192)168-109(202)74(28-18-40-148-129(141)142)164-108(201)73(166-117(84)210)27-17-39-147-128(139)140)124(217)179-42-20-30-89(179)121(214)154-50-92(185)156-65(5)102(195)171-87(120(213)178-101(64(4)7-2)123(216)175-86)61-224-222-59-85(173-107(200)71(26-16-38-146-127(137)138)158-93(186)49-150-91(184)48-133)119(212)167-77(43-66-21-9-8-10-22-66)113(206)165-75(111(204)177-100)29-19-41-149-130(143)144/h8-10,21-22,31-34,63-65,69-89,100-101,180-182H,6-7,11-20,23-30,35-62,131-133H2,1-5H3,(H2,134,183)(H,150,184)(H,151,196)(H,152,197)(H,153,198)(H,154,214)(H,155,215)(H,156,185)(H,157,187)(H,158,186)(H,159,188)(H,160,189)(H,161,190)(H,162,211)(H,163,199)(H,164,201)(H,165,206)(H,166,210)(H,167,212)(H,168,202)(H,169,209)(H,170,207)(H,171,195)(H,172,205)(H,173,200)(H,174,203)(H,175,216)(H,176,208)(H,177,204)(H,178,213)(H,191,192)(H,193,194)(H,218,219)(H4,135,136,145)(H4,137,138,146)(H4,139,140,147)(H4,141,142,148)(H4,143,144,149)/t63-,64-,65-,69-,70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84+,85-,86-,87-,88-,89-,100-,101-/m0/s1

Standard InChI Key:  LONNDNYWMXEIQJ-PHIYFGQBSA-N

Alternative Forms

  1. Parent:

    ALA5272637

    ---

Associated Targets(Human)

PLG Tclin Plasminogen (2339 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
F2 Tclin Thrombin (11687 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
KLKB1 Tclin Plasma kallikrein (2047 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
ST14 Tchem Matriptase (677 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Homo sapiens (32628 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: Topical: 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

Calculated Properties

Molecular Weight: 3290.81Molecular Weight (Monoisotopic): 3288.4151AlogP: #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. Tian S, Durek T, Wang CK, Zdenek CN, Fry BG, Craik DJ, de Veer SJ..  (2022)  Engineering the Cyclization Loop of MCoTI-II Generates Targeted Cyclotides that Potently Inhibit Factor XIIa.,  65  (23.0): [PMID:36383928] [10.1021/acs.jmedchem.2c01080]

Source