(6S,9R,12S,15S,18S)-1-amino-18-((S)-1-((S)-2-((S)-1-((2S,3S)-1-((R)-1-amino-3-mercapto-1-oxopropan-2-ylamino)-3-methyl-1-oxopentan-2-ylamino)-4-carboxy-1-oxobutan-2-ylcarbamoyl)pyrrolidin-1-yl)-3-(1H-imidazol-5-yl)-1-oxopropan-2-ylcarbamoyl)-6-((S)-1-((6R,9R,12S,15S)-15-(carboxymethyl)-12-(hydroxymethyl)-6,9-bis(mercaptomethyl)-1,4,7,10,13-pentaoxo-1-phenyl-2,5,8,11,14-pentaazahexadecane)pyrrolidine-2-carboxamido)-12-(3-guanidinopropyl)-15-(4-hydroxybenzyl)-1-imino-9-(mercaptomethyl)-7,10,13,16-tetraoxo-2,8,11,14,17-pentaazaicosan-20-oic acid

ID: ALA4763515

Chembl Id: CHEMBL4763515

PubChem CID: 162659521

Max Phase: Preclinical

Molecular Formula: C80H117N25O25S4

Molecular Weight: 1957.23

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC[C@H](C)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CS)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC(=O)[C@H](CS)NC(=O)CNC(=O)c1ccccc1)C(=O)N[C@@H](CS)C(N)=O

Standard InChI:  InChI=1S/C80H117N25O25S4/c1-3-39(2)62(76(128)100-52(34-131)63(81)115)103-67(119)46(21-22-59(109)110)94-75(127)57-16-9-25-104(57)77(129)49(28-42-31-86-38-90-42)97-69(121)48(29-60(111)112)96-68(120)47(27-40-17-19-43(107)20-18-40)95-65(117)44(13-7-23-87-79(82)83)92-72(124)54(36-133)101-66(118)45(14-8-24-88-80(84)85)93-74(126)56-15-10-26-105(56)78(130)50(30-61(113)114)98-70(122)51(33-106)99-73(125)55(37-134)102-71(123)53(35-132)91-58(108)32-89-64(116)41-11-5-4-6-12-41/h4-6,11-12,17-20,31,38-39,44-57,62,106-107,131-134H,3,7-10,13-16,21-30,32-37H2,1-2H3,(H2,81,115)(H,86,90)(H,89,116)(H,91,108)(H,92,124)(H,93,126)(H,94,127)(H,95,117)(H,96,120)(H,97,121)(H,98,122)(H,99,125)(H,100,128)(H,101,118)(H,102,123)(H,103,119)(H,109,110)(H,111,112)(H,113,114)(H4,82,83,87)(H4,84,85,88)/t39-,44-,45-,46-,47-,48-,49-,50-,51-,52-,53-,54-,55-,56-,57-,62-/m0/s1

Standard InChI Key:  FDGOGCVLTKRRTJ-XJWRJTOKSA-N

Alternative Forms

1. Parent:

   

   ALA4763515

   ---

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: 1957.23

Molecular Weight (Monoisotopic): 1955.7535

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. Cai F,Xu N,Liu Z,Ding R,Yu S,Dong M,Wang S,Shen J,Tae HS,Adams DJ,Zhang X,Dai Q.  (2018)  Targeting of N-Type Calcium Channels via GABA-Receptor Activation by α-Conotoxin Vc1.1 Variants Displaying Improved Analgesic Activity.,  61  (22): [PMID:30358401] [10.1021/acs.jmedchem.8b01343]

Source

Source(1):

• Scientific Literature