ID: ALA2151573

Max Phase: Preclinical

Molecular Formula: C89H143N37O31S4

Molecular Weight: 2355.62

Molecule Type: Protein

Representations

Canonical SMILES:  CC(C)C[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](N)CC(=O)O)C(=O)N[C@@H](CSSC[C@@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc3cnc[nH]3)NC(=O)[C@@H]3CCCN3C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N2

Standard InChI:  InChI=1S/C89H143N37O31S4/c1-38(2)24-47-72(143)115-49(27-60(91)128)74(145)118-51(28-61(92)129)83(154)126-23-9-15-59(126)82(153)117-48(25-40-31-102-37-107-40)73(144)116-50(30-65(135)136)75(146)123-55(78(149)111-42(10-4-18-103-86(94)95)68(139)110-43(11-5-19-104-87(96)97)69(140)113-46(85(156)157)13-7-21-106-89(100)101)34-159-160-35-56-79(150)120-53(32-127)76(147)119-52(29-62(93)130)84(155)125-22-8-14-58(125)81(152)108-39(3)66(137)121-54(77(148)112-44(70(141)114-47)12-6-20-105-88(98)99)33-158-161-36-57(80(151)124-56)122-71(142)45(16-17-63(131)132)109-67(138)41(90)26-64(133)134/h31,37-39,41-59,127H,4-30,32-36,90H2,1-3H3,(H2,91,128)(H2,92,129)(H2,93,130)(H,102,107)(H,108,152)(H,109,138)(H,110,139)(H,111,149)(H,112,148)(H,113,140)(H,114,141)(H,115,143)(H,116,144)(H,117,153)(H,118,145)(H,119,147)(H,120,150)(H,121,137)(H,122,142)(H,123,146)(H,124,151)(H,131,132)(H,133,134)(H,135,136)(H,156,157)(H4,94,95,103)(H4,96,97,104)(H4,98,99,105)(H4,100,101,106)/t39-,41-,42-,43-,44-,45-,46-,47-,48-,49-,50-,51-,52-,53-,54-,55-,56-,57-,58-,59-/m0/s1

Standard InChI Key:  MZFBIJKTQCKWOQ-UACURGKKSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Protein

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 2355.62

Molecular Weight (Monoisotopic): 2353.9634

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. Mazurov AA, Speake JD, Yohannes D..  (2011)  Discovery and development of α7 nicotinic acetylcholine receptor modulators.,  54  (23): [PMID:21919481] [10.1021/jm2007672]

Source

Source(1):

• Scientific Literature