ID: ALA1917108

Max Phase: Preclinical

Molecular Formula: C57H88N22O16

Molecular Weight: 1337.47

Molecule Type: Protein

Representations

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

Standard InChI:  InChI=1S/C57H88N22O16/c1-29(82)70-35-13-5-7-17-65-44(83)22-40(76-50(90)38(20-30-24-68-33-11-3-2-10-32(30)33)74-48(88)36(12-4-6-16-58)73-55(95)43(27-81)78-47(35)87)52(92)72-37(15-9-19-67-57(62)63)49(89)77-41(23-45(84)85)53(93)75-39(21-31-25-64-28-69-31)51(91)79-42(26-80)54(94)71-34(46(59)86)14-8-18-66-56(60)61/h2-3,10-11,24-25,28,34-43,68,80-81H,4-9,12-23,26-27,58H2,1H3,(H2,59,86)(H,64,69)(H,65,83)(H,70,82)(H,71,94)(H,72,92)(H,73,95)(H,74,88)(H,75,93)(H,76,90)(H,77,89)(H,78,87)(H,79,91)(H,84,85)(H4,60,61,66)(H4,62,63,67)/t34-,35-,36-,37-,38-,39-,40-,41-,42-,43-/m0/s1

Standard InChI Key:  LNBYXAVYLAHKLK-IJXJCFDCSA-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: 1337.47

Molecular Weight (Monoisotopic): 1336.6749

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