(2S)-2-{[(1R,4S,7S,13S,16S,19S,21Z,24S,27S,30S,33S,40R)-40-(2-aminoacetamido)-4,27,33-tris(3-carbamimidamidopropyl)-13-(carboxymethyl)-16-(hydroxymethyl)-30-[(4-hydroxyphenyl)methyl]-3,6,12,15,18,26,29,32,35,41-decaoxo-37,38-dithia-2,5,11,14,17,25,28,31,34,42-decaazatricyclo[17.16.7.0^{7,11}]dotetracont-21-en-24-yl]formamido}-5-carbamimidamidopentanoic acid

ID: ALA3355198

Chembl Id: CHEMBL3355198

PubChem CID: 118720664

Max Phase: Preclinical

Molecular Formula: C61H97N25O18S2

Molecular Weight: 1532.74

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  N=C(N)NCCC[C@H](NC(=O)[C@@H]1C/C=C\C[C@@H]2NC(=O)[C@@H](NC(=O)CN)CSSC[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]3CCCN3C(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC2=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1)C(=O)O

Standard InChI:  InChI=1S/C61H97N25O18S2/c62-26-44(89)75-41-28-105-106-29-42-54(100)79-35(11-4-20-72-59(65)66)48(94)82-38(24-30-15-17-31(88)18-16-30)51(97)77-34(10-3-19-71-58(63)64)46(92)76-32(47(93)81-37(57(103)104)13-6-22-74-61(69)70)8-1-2-9-33(78-53(41)99)49(95)84-40(27-87)52(98)83-39(25-45(90)91)56(102)86-23-7-14-43(86)55(101)80-36(50(96)85-42)12-5-21-73-60(67)68/h1-2,15-18,32-43,87-88H,3-14,19-29,62H2,(H,75,89)(H,76,92)(H,77,97)(H,78,99)(H,79,100)(H,80,101)(H,81,93)(H,82,94)(H,83,98)(H,84,95)(H,85,96)(H,90,91)(H,103,104)(H4,63,64,71)(H4,65,66,72)(H4,67,68,73)(H4,69,70,74)/b2-1-/t32-,33-,34-,35-,36-,37-,38-,39-,40-,41-,42-,43-/m0/s1

Standard InChI Key:  IADBAPJHJXBZHX-XPUURIDESA-N

Alternative Forms

1. Parent:

   

   ALA3355198

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 1532.74

Molecular Weight (Monoisotopic): 1531.6885

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. Chhabra S, Belgi A, Bartels P, van Lierop BJ, Robinson SD, Kompella SN, Hung A, Callaghan BP, Adams DJ, Robinson AJ, Norton RS..  (2014)  Dicarba analogues of α-conotoxin RgIA. Structure, stability, and activity at potential pain targets.,  57  (23): [PMID:25393758] [10.1021/jm501126u]

Source

Source(1):

• Scientific Literature