(2S,5S,8S,14S,17S,20S,23S,26S,29S,35S,38S,41S,44S,47S,50S,53S,56S,59S)-29-((1H-imidazol-5-yl)methyl)-44-((1H-indol-3-yl)methyl)-62-amino-41-(3-amino-3-oxopropyl)-38,47-bis(4-aminobutyl)-14-sec-butyl-8,20,50,53-tetrakis(3-guanidinopropyl)-35-((R)-1-hydroxyethyl)-2,59-bis(hydroxymethyl)-5-isobutyl-23-isopropyl-17,26,56-trimethyl-4,7,10,13,16,19,22,25,28,31,34,37,40,43,46,49,52,55,58,61-icosaoxo-3,6,9,12,15,18,21,24,27,30,33,36,39,42,45,48,51,54,57,60-icosaazadohexacontan-1-oic acid

ID: ALA3337496

Chembl Id: CHEMBL3337496

PubChem CID: 118714732

Max Phase: Preclinical

Molecular Formula: C100H171N39O26

Molecular Weight: 2335.71

Molecule Type: Protein

Names and Identifiers

Canonical SMILES:  CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)CN)[C@@H](C)O)C(C)C)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)O

Standard InChI:  InChI=1S/C100H171N39O26/c1-11-51(6)77(93(161)119-44-74(145)125-60(26-18-34-114-97(105)106)83(151)134-67(38-49(2)3)90(158)136-71(47-141)96(164)165)138-81(149)54(9)122-82(150)63(27-19-35-115-98(107)108)133-95(163)76(50(4)5)137-80(148)53(8)123-89(157)69(40-57-43-113-48-121-57)126-75(146)45-120-94(162)78(55(10)142)139-88(156)62(25-15-17-33-102)130-87(155)66(30-31-72(104)143)132-91(159)68(39-56-42-118-59-23-13-12-22-58(56)59)135-86(154)61(24-14-16-32-101)129-85(153)65(29-21-37-117-100(111)112)131-84(152)64(28-20-36-116-99(109)110)128-79(147)52(7)124-92(160)70(46-140)127-73(144)41-103/h12-13,22-23,42-43,48-55,60-71,76-78,118,140-142H,11,14-21,24-41,44-47,101-103H2,1-10H3,(H2,104,143)(H,113,121)(H,119,161)(H,120,162)(H,122,150)(H,123,157)(H,124,160)(H,125,145)(H,126,146)(H,127,144)(H,128,147)(H,129,153)(H,130,155)(H,131,152)(H,132,159)(H,133,163)(H,134,151)(H,135,154)(H,136,158)(H,137,148)(H,138,149)(H,139,156)(H,164,165)(H4,105,106,114)(H4,107,108,115)(H4,109,110,116)(H4,111,112,117)/t51-,52-,53-,54-,55+,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-,76-,77-,78-/m0/s1

Standard InChI Key:  KHGGUUUTILCFMP-REYRWYPOSA-N

Alternative Forms

1. Parent:

   

   ALA3337496

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Protein

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 2335.71

Molecular Weight (Monoisotopic): 2334.3257

AlogP: ┄

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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. Gibbs AC..  (2014)  Elements and modulation of functional dynamics.,  57  (19): [PMID:24913411] [10.1021/jm500325k]

Source

Source(1):

• Scientific Literature