ID: ALA3758260

Max Phase: Preclinical

Molecular Formula: C52H77N19O16S4

Molecular Weight: 1352.57

Molecule Type: Protein

Representations

Canonical SMILES:  C[C@@H]1NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@@H](C(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc3c[nH]c4ccccc34)NC1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(=O)O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N2

Standard InChI:  InChI=1S/C52H77N19O16S4/c1-24-40(76)65-30(15-25-18-60-27-8-3-2-7-26(25)27)43(79)63-28(9-4-12-58-51(54)55)42(78)70-36(50(86)87)23-91-90-22-35-47(83)67-32(19-72)44(80)66-31(16-39(74)75)49(85)71-14-6-11-37(71)48(84)64-29(10-5-13-59-52(56)57)41(77)68-34(45(81)61-24)21-89-88-20-33(46(82)69-35)62-38(73)17-53/h2-3,7-8,18,24,28-37,60,72H,4-6,9-17,19-23,53H2,1H3,(H,61,81)(H,62,73)(H,63,79)(H,64,84)(H,65,76)(H,66,80)(H,67,83)(H,68,77)(H,69,82)(H,70,78)(H,74,75)(H,86,87)(H4,54,55,58)(H4,56,57,59)/t24-,28-,29-,30-,31-,32-,33-,34-,35-,36-,37-/m0/s1

Standard InChI Key:  NYTYJMLEJWHHCG-VAYQAVKTSA-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: 1352.57

Molecular Weight (Monoisotopic): 1351.4679

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