ID: ALA5204909

Max Phase: Preclinical

Molecular Formula: C63H98N22O21S4

Molecular Weight: 1627.88

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)NC(CCN)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/C63H98N22O21S4/c1-6-28(4)48-61(104)79-37(49(68)92)22-107-109-25-40-56(99)73-31(11-12-64)51(94)76-34(15-30-20-69-26-70-30)62(105)84-13-7-9-41(84)58(101)71-29(5)50(93)80-39(24-110-108-23-38(55(98)81-40)72-45(89)19-65)57(100)78-36(21-86)54(97)82-47(27(2)3)60(103)75-32(16-43(66)87)52(95)77-35(17-44(67)88)63(106)85-14-8-10-42(85)59(102)74-33(18-46(90)91)53(96)83-48/h20,26-29,31-42,47-48,86H,6-19,21-25,64-65H2,1-5H3,(H2,66,87)(H2,67,88)(H2,68,92)(H,69,70)(H,71,101)(H,72,89)(H,73,99)(H,74,102)(H,75,103)(H,76,94)(H,77,95)(H,78,100)(H,79,104)(H,80,93)(H,81,98)(H,82,97)(H,83,96)(H,90,91)/t28-,29-,31?,32-,33-,34-,35-,36-,37-,38-,39-,40-,41-,42-,47-,48-/m0/s1

Standard InChI Key:  VXBMGBTZBCEOLS-LLBLMCJPSA-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: 1627.88

Molecular Weight (Monoisotopic): 1626.6160

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