NA

ID: ALA4440685

Chembl Id: CHEMBL4440685

PubChem CID: 155514640

Max Phase: Preclinical

Molecular Formula: C142H226N50O47S6

Molecular Weight: 3578.07

Molecule Type: Unknown

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](CCC(N)=O)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)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CC(=O)O)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)[C@H](CC(C)C)NC1=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/C142H226N50O47S6/c1-8-68(5)110-135(235)181-81(44-67(3)4)123(223)175-75(24-13-15-37-143)117(217)173-76(25-14-16-38-144)120(220)186-92-62-241-243-64-94-131(231)172-74(26-17-39-156-139(148)149)113(213)161-54-104(203)169-84(47-99(147)198)114(214)162-55-103(202)168-82(46-72-31-33-73(196)34-32-72)124(224)185-91(116(216)164-57-105(204)170-88(58-193)115(215)163-56-106(205)171-89(59-194)128(228)182-87(138(238)239)50-109(210)211)61-240-245-66-96(189-127(227)86(49-108(208)209)180-129(229)90(60-195)183-126(226)85(48-107(206)207)179-119(219)78(28-19-41-158-141(152)153)174-118(218)77(177-130(92)230)27-18-40-157-140(150)151)137(237)192-43-21-30-97(192)134(234)165-53-101(200)166-70(7)112(212)184-95(133(233)191-111(69(6)9-2)136(236)188-94)65-244-242-63-93(187-121(221)80(35-36-98(146)197)167-102(201)52-160-100(199)51-145)132(232)178-83(45-71-22-11-10-12-23-71)125(225)176-79(122(222)190-110)29-20-42-159-142(154)155/h10-12,22-23,31-34,67-70,74-97,110-111,193-196H,8-9,13-21,24-30,35-66,143-145H2,1-7H3,(H2,146,197)(H2,147,198)(H,160,199)(H,161,213)(H,162,214)(H,163,215)(H,164,216)(H,165,234)(H,166,200)(H,167,201)(H,168,202)(H,169,203)(H,170,204)(H,171,205)(H,172,231)(H,173,217)(H,174,218)(H,175,223)(H,176,225)(H,177,230)(H,178,232)(H,179,219)(H,180,229)(H,181,235)(H,182,228)(H,183,226)(H,184,212)(H,185,224)(H,186,220)(H,187,221)(H,188,236)(H,189,227)(H,190,222)(H,191,233)(H,206,207)(H,208,209)(H,210,211)(H,238,239)(H4,148,149,156)(H4,150,151,157)(H4,152,153,158)(H4,154,155,159)/t68-,69-,70-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91+,92-,93+,94-,95+,96-,97-,110-,111-/m0/s1

Standard InChI Key:  OOSAWCAECZEMCW-DJKXKCNZSA-N

Alternative Forms

1. Parent:

   

   ALA4440685

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 3578.07

Molecular Weight (Monoisotopic): 3575.5156

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CX Acidic pKa: ┄

CX Basic pKa: ┄

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Np Likeness Score: ┄

References

1. Swedberg JE, Mahatmanto T, Abdul Ghani H, de Veer SJ, Schroeder CI, Harris JM, Craik DJ..  (2016)  Substrate-Guided Design of Selective FXIIa Inhibitors Based on the Plant-Derived Momordica cochinchinensis Trypsin Inhibitor-II (MCoTI-II) Scaffold.,  59  (15): [PMID:27434175] [10.1021/acs.jmedchem.6b00557]

Source

Source(1):

• Scientific Literature