ID: ALA5203956

Max Phase: Preclinical

Molecular Formula: C63H97N21O22S4

Molecular Weight: 1628.86

Representations

Canonical SMILES:  CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CO)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@@H](C(N)=O)NC1=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N2

Standard InChI:  InChI=1S/C63H97N21O22S4/c1-7-27(4)47-60(103)77-36(49(67)92)21-107-109-24-39-56(99)82-48(29(6)86)61(104)75-33(14-30-19-68-25-69-30)62(105)83-12-8-10-40(83)57(100)70-28(5)50(93)78-38(23-110-108-22-37(54(97)79-39)71-44(89)18-64)55(98)76-35(20-85)53(96)80-46(26(2)3)59(102)73-31(15-42(65)87)51(94)74-34(16-43(66)88)63(106)84-13-9-11-41(84)58(101)72-32(17-45(90)91)52(95)81-47/h19,25-29,31-41,46-48,85-86H,7-18,20-24,64H2,1-6H3,(H2,65,87)(H2,66,88)(H2,67,92)(H,68,69)(H,70,100)(H,71,89)(H,72,101)(H,73,102)(H,74,94)(H,75,104)(H,76,98)(H,77,103)(H,78,93)(H,79,97)(H,80,96)(H,81,95)(H,82,99)(H,90,91)/t27-,28-,29+,31-,32-,33-,34-,35-,36-,37-,38-,39-,40-,41-,46-,47-,48-/m0/s1

Standard InChI Key:  HTUYGHBBONSTFC-BSWVGMNISA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 1628.86

Molecular Weight (Monoisotopic): 1627.6000

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. Liang J, Tae HS, Zhao Z, Li X, Zhang J, Chen S, Jiang T, Adams DJ, Yu R..  (2022)  Mechanism of Action and Structure-Activity Relationship of α-Conotoxin Mr1.1 at the Human α9α10 Nicotinic Acetylcholine Receptor.,  65  (24.0): [PMID:36137181] [10.1021/acs.jmedchem.2c00494]

Source

Source(1):

• Scientific Literature