ID: ALA1917111

Max Phase: Preclinical

Molecular Formula: C47H71N19O11

Molecular Weight: 1078.21

Molecule Type: Protein

Representations

Canonical SMILES:  CC(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O

Standard InChI:  InChI=1S/C47H71N19O11/c1-24-39(71)62-32(13-8-16-56-47(51)52)40(72)63-31(41(73)65-34(18-27-21-53-23-58-27)43(75)66-36(22-67)45(77)61-30(38(48)70)12-7-15-55-46(49)50)11-5-6-14-54-37(69)19-35(60-25(2)68)44(76)64-33(42(74)59-24)17-26-20-57-29-10-4-3-9-28(26)29/h3-4,9-10,20-21,23-24,30-36,57,67H,5-8,11-19,22H2,1-2H3,(H2,48,70)(H,53,58)(H,54,69)(H,59,74)(H,60,68)(H,61,77)(H,62,71)(H,63,72)(H,64,76)(H,65,73)(H,66,75)(H4,49,50,55)(H4,51,52,56)/t24-,30-,31-,32-,33-,34-,35-,36-/m0/s1

Standard InChI Key:  XXBFMRLPTTYYQL-UNEHNTILSA-N

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

Properties

Molecular Weight: 1078.21

Molecular Weight (Monoisotopic): 1077.5580

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