ID: ALA412768

Max Phase: Preclinical

Molecular Formula: C73H118N16O27

Molecular Weight: 1651.83

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC[C@H](C)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@@H](N)CCCCN)[C@@H](C)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)[C@@H](O)CC(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)O)C(C)C)C(C)C

Standard InChI:  InChI=1S/C73H118N16O27/c1-11-37(8)59(88-66(108)45(23-27-56(101)102)79-63(105)43(21-25-54(97)98)81-72(114)60(39(10)91)89-62(104)41(75)19-15-16-28-74)71(113)85-49(33-90)68(110)80-44(22-26-55(99)100)65(107)87-58(36(6)7)70(112)83-47(31-51(76)93)67(109)82-46(29-34(2)3)50(92)32-52(94)86-57(35(4)5)69(111)77-38(9)61(103)78-42(20-24-53(95)96)64(106)84-48(73(115)116)30-40-17-13-12-14-18-40/h12-14,17-18,34-39,41-50,57-60,90-92H,11,15-16,19-33,74-75H2,1-10H3,(H2,76,93)(H,77,111)(H,78,103)(H,79,105)(H,80,110)(H,81,114)(H,82,109)(H,83,112)(H,84,106)(H,85,113)(H,86,94)(H,87,107)(H,88,108)(H,89,104)(H,95,96)(H,97,98)(H,99,100)(H,101,102)(H,115,116)/t37-,38-,39+,41-,42-,43-,44-,45-,46-,47-,48-,49-,50-,57-,58-,59-,60-/m0/s1

Standard InChI Key:  CQTBDEGWLSDJEP-JMAXQNTPSA-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: 1651.83

Molecular Weight (Monoisotopic): 1650.8352

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. Wolfe MS..  (2001)  Secretase targets for Alzheimer's disease: identification and therapeutic potential.,  44  (13): [PMID:11405641] [10.1021/jm0004897]

2. Tung JS, Davis DL, Anderson JP, Walker DE, Mamo S, Jewett N, Hom RK, Sinha S, Thorsett ED, John V..  (2002)  Design of substrate-based inhibitors of human beta-secretase.,  45  (2): [PMID:11784130] [10.1021/jm0155695]

3. Xu W, Chen G, Liew OW, Zuo Z, Jiang H, Zhu W..  (2009)  Novel non-peptide beta-secretase inhibitors derived from structure-based virtual screening and bioassay.,  19  (12): [PMID:19447035] [10.1016/j.bmcl.2009.04.113]

4. Marumoto S, Miyazawa M..  (2012)  Structure-activity relationships for naturally occurring coumarins as β-secretase inhibitor.,  20  (2): [PMID:22222157] [10.1016/j.bmc.2011.12.002]

5. Seong SH, Ali MY, Kim HR, Jung HA, Choi JS..  (2017)  BACE1 inhibitory activity and molecular docking analysis of meroterpenoids from Sargassum serratifolium.,  25  (15): [PMID:28576634] [10.1016/j.bmc.2017.05.033]

Source

Source(1):

• Scientific Literature