(3S,6S,9S,12S,15S,18S)-3-((1H-imidazol-5-yl)methyl)-1-((1R,4S,7S,10S,13S,16S,19S,22S,25R,28R,31R,36R,39S,42S,45S)-31-amino-7,13-bis(4-aminobutyl)-22-benzyl-4-(2-carboxyethyl)-10-(carboxymethyl)-16,39,42-tris(4-hydroxybenzyl)-19-((R)-1-hydroxyethyl)-28-((S)-1-hydroxyethyl)-45-isopropyl-3,6,9,12,15,18,21,24,27,30,38,41,44,47-tetradecaoxo-33,34,49,50-tetrathia-2,5,8,11,14,17,20,23,26,29,37,40,43,46-tetradecaazabicyclo[23.22.4]henpentacontan-36-yl)-12,15-di-sec-butyl-9-(carboxymethyl)-18-(4-hydroxybenzyl)-6-isobutyl-1,4,7,10,13,16-hexaoxo-2,5,8,11,14,17-hexaazanonadecan-19-oic acid

ID: ALA4533588

PubChem CID: 155547253

Max Phase: Preclinical

Molecular Formula: C119H167N25O34S4

Molecular Weight: 2620.05

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H]1CSSC[C@H](N)C(=O)N[C@H]([C@H](C)O)C(=O)N[C@H]2CSSC[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc3ccc(O)cc3)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc3ccccc3)NC2=O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)[C@@H](C)CC

Standard InChI:  InChI=1S/C119H167N25O34S4/c1-11-61(7)95(115(173)136-87(119(177)178)49-69-30-38-74(150)39-31-69)142-116(174)96(62(8)12-2)141-110(168)86(52-93(155)156)133-103(161)79(44-59(3)4)128-107(165)84(50-70-53-123-58-124-70)131-111(169)88-55-180-179-54-75(122)99(157)143-97(63(9)145)118(176)139-89-56-181-182-57-90(113(171)140-94(60(5)6)114(172)134-82(48-68-28-36-73(149)37-29-68)105(163)129-80(106(164)138-88)46-66-24-32-71(147)33-25-66)137-102(160)78(40-41-91(151)152)127-100(158)76(22-16-18-42-120)126-108(166)85(51-92(153)154)132-101(159)77(23-17-19-43-121)125-104(162)81(47-67-26-34-72(148)35-27-67)135-117(175)98(64(10)146)144-109(167)83(130-112(89)170)45-65-20-14-13-15-21-65/h13-15,20-21,24-39,53,58-64,75-90,94-98,145-150H,11-12,16-19,22-23,40-52,54-57,120-122H2,1-10H3,(H,123,124)(H,125,162)(H,126,166)(H,127,158)(H,128,165)(H,129,163)(H,130,170)(H,131,169)(H,132,159)(H,133,161)(H,134,172)(H,135,175)(H,136,173)(H,137,160)(H,138,164)(H,139,176)(H,140,171)(H,141,168)(H,142,174)(H,143,157)(H,144,167)(H,151,152)(H,153,154)(H,155,156)(H,177,178)/t61-,62-,63-,64+,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,94-,95-,96-,97+,98-/m0/s1

Standard InChI Key:  OQMFFIIWNOTKKD-HJISTNTJSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4533588

   ---

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: 2620.05

Molecular Weight (Monoisotopic): 2618.0990

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. Tan L, Yan W, McCorvy JD, Cheng J..  (2018)  Biased Ligands of G Protein-Coupled Receptors (GPCRs): Structure-Functional Selectivity Relationships (SFSRs) and Therapeutic Potential.,  61  (22): [PMID:29939744] [10.1021/acs.jmedchem.8b00435]

Source

Source(1):

• Scientific Literature