ID: ALA3758658

Max Phase: Preclinical

Molecular Formula: C70H107N19O21S4

Molecular Weight: 1679.01

Molecule Type: Protein

Representations

Canonical SMILES:  CC(C)C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@@H](C(=O)O)NC(=O)[C@H](Cc3ccc(O)cc3)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]3CCCN3C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N2

Standard InChI:  InChI=1S/C70H107N19O21S4/c1-34(2)23-40-58(97)80-42(26-53(73)92)60(99)82-44(27-54(74)93)68(107)87-20-8-12-50(87)65(104)77-39(11-6-7-19-71)57(96)79-41(25-37-15-17-38(91)18-16-37)59(98)86-49(70(109)110)33-114-113-32-48-64(103)83-45(29-90)61(100)81-43(24-35(3)4)67(106)89-22-10-14-52(89)69(108)88-21-9-13-51(88)66(105)85-47(62(101)75-36(5)56(95)78-40)31-112-111-30-46(63(102)84-48)76-55(94)28-72/h15-18,34-36,39-52,90-91H,6-14,19-33,71-72H2,1-5H3,(H2,73,92)(H2,74,93)(H,75,101)(H,76,94)(H,77,104)(H,78,95)(H,79,96)(H,80,97)(H,81,100)(H,82,99)(H,83,103)(H,84,102)(H,85,105)(H,86,98)(H,109,110)/t36-,39-,40-,41-,42-,43-,44-,45-,46-,47-,48-,49-,50-,51-,52-/m0/s1

Standard InChI Key:  FEBNKZCMOYWVDL-WOMAIYNZSA-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: 1679.01

Molecular Weight (Monoisotopic): 1677.6772

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. Yu R, Tabassum N, Jiang T..  (2016)  Investigation of α-conotoxin unbinding using umbrella sampling.,  26  (4): [PMID:26796065] [10.1016/j.bmcl.2016.01.013]

Source

Source(1):

• Scientific Literature