ID: ALA266702

Max Phase: Preclinical

Molecular Formula: C65H99N19O21S5

Molecular Weight: 1642.95

Molecule Type: Protein

Representations

Canonical SMILES:  CC(C)C[C@@H](NC(=O)[C@@H](CO)NC(=O)[C@@H](CS)NC(=O)[C@@H](CS)NC(=O)CN)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CS)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccc(S)cc1)C(=O)N[C@@H](CS)C(N)=O

Standard InChI:  InChI=1S/C65H99N19O21S5/c1-29(2)18-37(76-57(97)39(24-85)78-60(100)43(28-109)80-59(99)41(26-107)72-49(88)23-66)63(103)84-17-7-10-46(84)65(105)83-16-6-9-45(83)62(102)81-42(27-108)58(98)71-30(3)52(92)70-31(4)53(93)73-35(20-47(67)86)55(95)77-38(21-48(68)87)64(104)82-15-5-8-44(82)61(101)75-36(22-50(89)90)56(96)74-34(19-32-11-13-33(110)14-12-32)54(94)79-40(25-106)51(69)91/h11-14,29-31,34-46,85,106-110H,5-10,15-28,66H2,1-4H3,(H2,67,86)(H2,68,87)(H2,69,91)(H,70,92)(H,71,98)(H,72,88)(H,73,93)(H,74,96)(H,75,101)(H,76,97)(H,77,95)(H,78,100)(H,79,94)(H,80,99)(H,81,102)(H,89,90)/t30-,31-,34-,35-,36-,37+,38-,39+,40-,41+,42-,43+,44+,45-,46-/m0/s1

Standard InChI Key:  VHZCCIRHQVLGCE-TVASZCQJSA-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: 1642.95

Molecular Weight (Monoisotopic): 1641.5866

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