ID: ALA4097007

Max Phase: Preclinical

Molecular Formula: C62H100N18O18S5

Molecular Weight: 1545.93

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC[C@H](C)[C@@H]1NC(=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)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@@H]3CCCN3C(=O)[C@H](CO)NC(=O)[C@H](CCCSC)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/C62H100N18O18S5/c1-8-31(5)47-59(95)68-34(13-12-18-99-7)50(86)72-38(24-83)62(98)80-17-11-15-44(80)57(93)78-48(32(6)9-2)60(96)73-39(49(64)85)25-100-102-27-41-54(90)70-36(22-81)51(87)69-35(19-33-21-65-29-66-33)61(97)79-16-10-14-43(79)56(92)76-46(30(3)4)58(94)75-42(55(91)71-37(23-82)52(88)77-47)28-103-101-26-40(53(89)74-41)67-45(84)20-63/h21,29-32,34-44,46-48,81-83H,8-20,22-28,63H2,1-7H3,(H2,64,85)(H,65,66)(H,67,84)(H,68,95)(H,69,87)(H,70,90)(H,71,91)(H,72,86)(H,73,96)(H,74,89)(H,75,94)(H,76,92)(H,77,88)(H,78,93)/t31-,32-,34-,35-,36-,37-,38-,39-,40-,41-,42-,43-,44-,46-,47-,48-/m0/s1

Standard InChI Key:  ANABUEVIBLKVHJ-LQIOZKOMSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 1545.93

Molecular Weight (Monoisotopic): 1544.6067

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. Wu Y, Zhangsun D, Zhu X, Kaas Q, Zhangsun M, Harvey PJ, Craik DJ, McIntosh JM, Luo S..  (2017)  α-Conotoxin [S9A]TxID Potently Discriminates between α3β4 and α6/α3β4 Nicotinic Acetylcholine Receptors.,  60  (13): [PMID:28603989] [10.1021/acs.jmedchem.7b00546]

Source

Source(1):

• Scientific Literature