2-((2S,5S,8S,11S,19S)-8-((1H-imidazol-5-yl)methyl)-19-((S)-2-((S)-2-acetamido-6-aminohexanamido)-3-(1H-indol-3-yl)propanamido)-11-((S)-1-amino-5-guanidino-1-oxopentan-2-ylcarbamoyl)-2-(3-guanidinopropyl)-3,6,9,13,20-pentaoxo-1,4,7,10,14-pentaazacycloicosan-5-yl)acetic acid

ID: ALA1917112

Chembl Id: CHEMBL1917112

PubChem CID: 56648581

Max Phase: Preclinical

Molecular Formula: C51H78N20O12

Molecular Weight: 1163.31

Molecule Type: Protein

Names and Identifiers

Canonical SMILES:  CC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H]1CCCCNC(=O)C[C@@H](C(=O)N[C@@H](CCCNC(=N)N)C(N)=O)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC1=O

Standard InChI:  InChI=1S/C51H78N20O12/c1-27(72)64-33(12-4-6-16-52)43(77)68-36(20-28-24-62-31-11-3-2-10-30(28)31)46(80)67-34-13-5-7-17-59-40(73)22-38(48(82)65-32(42(53)76)14-8-18-60-50(54)55)70-47(81)37(21-29-25-58-26-63-29)69-49(83)39(23-41(74)75)71-45(79)35(66-44(34)78)15-9-19-61-51(56)57/h2-3,10-11,24-26,32-39,62H,4-9,12-23,52H2,1H3,(H2,53,76)(H,58,63)(H,59,73)(H,64,72)(H,65,82)(H,66,78)(H,67,80)(H,68,77)(H,69,83)(H,70,81)(H,71,79)(H,74,75)(H4,54,55,60)(H4,56,57,61)/t32-,33-,34-,35-,36-,37-,38-,39-/m0/s1

Standard InChI Key:  SOPGFYYBQCSBIK-FDISYFBBSA-N

Alternative Forms

1. Parent:

   

   ALA1917112

   Ac-Lys-Trp-Lys(1)-Arg-Asp-His-Asp(1)-Arg-NH2

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: 1163.31

Molecular Weight (Monoisotopic): 1162.6108

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. Khoo KK, Wilson MJ, Smith BJ, Zhang MM, Gulyas J, Yoshikami D, Rivier JE, Bulaj G, Norton RS..  (2011)  Lactam-stabilized helical analogues of the analgesic μ-conotoxin KIIIA.,  54  (21): [PMID:21962108] [10.1021/jm200839a]

Source

Source(1):

• Scientific Literature