ID: ALA4210514

Max Phase: Preclinical

Molecular Formula: C61H99N21O17S5

Molecular Weight: 1558.93

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](CCCNC(=N)N)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/C61H99N21O17S5/c1-7-30(4)46-58(97)76-38(47(63)86)24-101-103-26-40-54(93)74-36(22-83)51(90)73-35(19-32-21-66-28-68-32)59(98)81-16-9-12-42(81)55(94)79-45(29(2)3)57(96)78-41(27-104-102-25-39(52(91)77-40)70-44(85)20-62)53(92)72-33(11-8-15-67-61(64)65)49(88)69-31(5)48(87)71-34(14-18-100-6)50(89)75-37(23-84)60(99)82-17-10-13-43(82)56(95)80-46/h21,28-31,33-43,45-46,83-84H,7-20,22-27,62H2,1-6H3,(H2,63,86)(H,66,68)(H,69,88)(H,70,85)(H,71,87)(H,72,92)(H,73,90)(H,74,93)(H,75,89)(H,76,97)(H,77,91)(H,78,96)(H,79,94)(H,80,95)(H4,64,65,67)/t30-,31-,33-,34-,35-,36-,37-,38-,39-,40-,41-,42-,43-,45-,46-/m0/s1

Standard InChI Key:  OKMNJCSWWXNIJM-OIDKVKGJSA-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: 1558.93

Molecular Weight (Monoisotopic): 1557.6131

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