ID: ALA415207

Max Phase: Preclinical

Molecular Formula: C67H100N24O25S4

Molecular Weight: 1769.95

Molecule Type: Protein

Representations

Canonical SMILES:  C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CS)NC(=O)[C@H](C)NC(=O)[C@H]1CCCN1C(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC(=O)[C@H](CS)NC(=O)CNC(=O)CNC(=O)CN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CS)C(N)=O

Standard InChI:  InChI=1S/C67H100N24O25S4/c1-28(54(103)77-29(2)55(104)82-36(15-47(70)95)60(109)84-37(16-48(71)96)59(108)81-34(10-11-46(69)94)57(106)85-38(17-52(100)101)61(110)83-35(13-31-6-8-33(93)9-7-31)58(107)88-41(23-117)53(72)102)78-63(112)43(25-119)89-56(105)30(3)79-66(115)45-5-4-12-91(45)67(116)39(14-32-19-73-27-76-32)86-62(111)40(22-92)87-65(114)44(26-120)90-64(113)42(24-118)80-51(99)21-75-50(98)20-74-49(97)18-68/h6-9,19,27-30,34-45,92-93,117-120H,4-5,10-18,20-26,68H2,1-3H3,(H2,69,94)(H2,70,95)(H2,71,96)(H2,72,102)(H,73,76)(H,74,97)(H,75,98)(H,77,103)(H,78,112)(H,79,115)(H,80,99)(H,81,108)(H,82,104)(H,83,110)(H,84,109)(H,85,106)(H,86,111)(H,87,114)(H,88,107)(H,89,105)(H,90,113)(H,100,101)/t28-,29-,30-,34-,35-,36-,37-,38-,39-,40-,41-,42-,43-,44-,45+/m0/s1

Standard InChI Key:  LWNGMKLDKMJZNX-KFWUOWAJSA-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: 1769.95

Molecular Weight (Monoisotopic): 1768.6174

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. Loughnan ML, Nicke A, Jones A, Adams DJ, Alewood PF, Lewis RJ..  (2004)  Chemical and functional identification and characterization of novel sulfated alpha-conotoxins from the cone snail Conus anemone.,  47  (5): [PMID:14971903] [10.1021/jm031010o]

Source

Source(1):

• Scientific Literature