ID: ALA1917114

Max Phase: Preclinical

Molecular Formula: C51H80N20O13

Molecular Weight: 1181.33

Molecule Type: Protein

Representations

Canonical SMILES:  CC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O

Standard InChI:  InChI=1S/C51H80N20O13/c1-27(72)64-33(12-4-6-16-52)43(78)68-36(20-28-24-62-31-11-3-2-10-30(28)31)46(81)67-34(13-5-7-17-53)44(79)66-35(15-9-19-61-51(57)58)45(80)70-39(23-41(75)76)49(84)69-37(21-29-25-59-26-63-29)47(82)71-38(22-40(73)74)48(83)65-32(42(54)77)14-8-18-60-50(55)56/h2-3,10-11,24-26,32-39,62H,4-9,12-23,52-53H2,1H3,(H2,54,77)(H,59,63)(H,64,72)(H,65,83)(H,66,79)(H,67,81)(H,68,78)(H,69,84)(H,70,80)(H,71,82)(H,73,74)(H,75,76)(H4,55,56,60)(H4,57,58,61)/t32-,33-,34-,35-,36-,37-,38-,39-/m0/s1

Standard InChI Key:  NWPINFHSSUGZSC-FDISYFBBSA-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: 1181.33

Molecular Weight (Monoisotopic): 1180.6214

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