ID: ALA262475

Max Phase: Preclinical

Molecular Formula: C61H91N21O22S4

Molecular Weight: 1598.79

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](N)CS)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/C61H91N21O22S4/c1-25(70-58(101)40(22-107)80-50(93)27(3)71-60(103)42-5-4-12-82(42)61(104)37(14-29-18-67-24-68-29)77-57(100)38(19-83)78-59(102)41(23-108)81-51(94)31(62)20-105)48(91)69-26(2)49(92)73-34(15-44(64)86)55(98)75-35(16-45(65)87)54(97)72-32(10-11-43(63)85)52(95)76-36(17-46(88)89)56(99)74-33(13-28-6-8-30(84)9-7-28)53(96)79-39(21-106)47(66)90/h6-9,18,24-27,31-42,83-84,105-108H,4-5,10-17,19-23,62H2,1-3H3,(H2,63,85)(H2,64,86)(H2,65,87)(H2,66,90)(H,67,68)(H,69,91)(H,70,101)(H,71,103)(H,72,97)(H,73,92)(H,74,99)(H,75,98)(H,76,95)(H,77,100)(H,78,102)(H,79,96)(H,80,93)(H,81,94)(H,88,89)/t25-,26-,27-,31-,32-,33-,34-,35-,36-,37-,38-,39-,40-,41-,42+/m0/s1

Standard InChI Key:  AILIMXLQDAOMKD-RYWOIVIGSA-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: 1598.79

Molecular Weight (Monoisotopic): 1597.5530

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