ID: ALA437423

Max Phase: Preclinical

Molecular Formula: C61H96N24O20S4

Molecular Weight: 1613.86

Molecule Type: Protein

Representations

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

Standard InChI:  InChI=1S/C61H96N24O20S4/c1-5-26(2)47(60(104)81-37(20-106)48(66)92)84-54(98)32(11-29-16-67-24-70-29)77-51(95)31(8-9-42(63)87)76-53(97)34(14-44(65)89)78-52(96)33(13-43(64)88)74-46(91)18-69-49(93)27(3)72-56(100)39(22-108)82-50(94)28(4)73-59(103)41-7-6-10-85(41)61(105)35(12-30-17-68-25-71-30)79-55(99)36(19-86)80-58(102)40(23-109)83-57(101)38(21-107)75-45(90)15-62/h16-17,24-28,31-41,47,86,106-109H,5-15,18-23,62H2,1-4H3,(H2,63,87)(H2,64,88)(H2,65,89)(H2,66,92)(H,67,70)(H,68,71)(H,69,93)(H,72,100)(H,73,103)(H,74,91)(H,75,90)(H,76,97)(H,77,95)(H,78,96)(H,79,99)(H,80,102)(H,81,104)(H,82,94)(H,83,101)(H,84,98)/t26-,27-,28-,31-,32-,33-,34-,35-,36-,37-,38-,39-,40-,41-,47-/m0/s1

Standard InChI Key:  UCMCIMRDJCGRNT-KLMBZYLCSA-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: 1613.86

Molecular Weight (Monoisotopic): 1612.6116

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]

2. Jensen AA, Frølund B, Liljefors T, Krogsgaard-Larsen P..  (2005)  Neuronal nicotinic acetylcholine receptors: structural revelations, target identifications, and therapeutic inspirations.,  48  (15): [PMID:16033252] [10.1021/jm040219e]

Source

Source(1):

• Scientific Literature