ID: ALA4215824

Max Phase: Preclinical

Molecular Formula: C61H99N19O17S5

Molecular Weight: 1530.91

Molecule Type: Unknown

Representations

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

Standard InChI:  InChI=1S/C61H99N19O17S5/c1-7-31(4)47-59(95)74-39(48(64)84)25-99-101-27-41-55(91)72-37(23-81)52(88)71-36(20-33-22-65-29-66-33)60(96)79-17-10-13-43(79)56(92)77-46(30(2)3)58(94)76-42(28-102-100-26-40(53(89)75-41)68-45(83)21-63)54(90)70-34(12-8-9-16-62)50(86)67-32(5)49(85)69-35(15-19-98-6)51(87)73-38(24-82)61(97)80-18-11-14-44(80)57(93)78-47/h22,29-32,34-44,46-47,81-82H,7-21,23-28,62-63H2,1-6H3,(H2,64,84)(H,65,66)(H,67,86)(H,68,83)(H,69,85)(H,70,90)(H,71,88)(H,72,91)(H,73,87)(H,74,95)(H,75,89)(H,76,94)(H,77,92)(H,78,93)/t31-,32-,34-,35-,36-,37-,38-,39-,40-,41-,42-,43-,44-,46-,47-/m0/s1

Standard InChI Key:  JOQRZYFMTKPWNY-SHJJBCCASA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 1530.91

Molecular Weight (Monoisotopic): 1529.6070

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 J, Zhu X, Harvey PJ, Kaas Q, Zhangsun D, Craik DJ, Luo S..  (2018)  Single Amino Acid Substitution in α-Conotoxin TxID Reveals a Specific α3β4 Nicotinic Acetylcholine Receptor Antagonist.,  61  (20): [PMID:30252466] [10.1021/acs.jmedchem.8b00967]

Source

Source(1):

• Scientific Literature