NPASS drugs

Drug Information

Drug ID:	NPD4547
Drug Name:	Latrepirdine
Molecular Formula:	C21H25N3
Canonical SMILES:	CN1CCc2c(C1)c1cc(C)ccc1n2CCc1ccc(nc1)C
Standard InCHI:	InChI=1S/C21H25N3/c1-15-4-7-20-18(12-15)19-14-23(3)10-9-21(19)24(20)11-8-17-6-5-16(2)22-13-17/h4-7,12-13H,8-11,14H2,1-3H3
Standard InCHIKey:	JNODQFNWMXFMEV-UHFFFAOYSA-N
Max Developmental Stage:	Phase 3
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD4547

Similarity level is defined by Tanimoto coefficient (Tc) between two molecules. Tc lies between [0, 1] where '1' indicates the highest similarity. What is Tanimoto coefficient
Tanimoto coefficient is calculated based on PubChem 881-bit substructure fingerprints.

Range	Similarity Score Range
0-0.1	748
0.1-0.2	6583
0.2-0.3	14671
0.3-0.4	4939
0.4-0.5	1573
0.5-0.6	1264
0.6-0.7	745
0.7-0.8	290
0.8-0.85	67
0.85-0.9	7
0.9-0.95	3
0.95-1	0

Similar Natural Products

High Similarity Level: Tc>=0.85; Intermediate Similarity Level: 0.7 <= Tc < 0.85; Remote Similarity Level: 0.65 <= Tc < 0.7

Show entries

Search:

Similarity Level	Similarity Score	Natural Product ID
High Similarity	0.9306	NPC40070
High Similarity	0.9209	NPC314102
High Similarity	0.9209	NPC251722
High Similarity	0.8803	NPC150259
High Similarity	0.8741	NPC169433
High Similarity	0.8725	NPC470233
High Similarity	0.863	NPC20144
High Similarity	0.8627	NPC215584
High Similarity	0.8627	NPC44773
High Similarity	0.8523	NPC470111

Showing 1 to 10 of 200 entries

Previous1 2 3 4 5…20Next

Drug Structure

NPD4547 OpenBabel08211705262D 24 27 0 0 0 0 0 0 0 0999 V2000 3.4026 -1.9632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8643 -2.3726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0007 3.9287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6807 -1.9400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1815 -0.8376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3969 -0.2672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8405 -1.4552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7261 -0.0910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8408 1.4556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8409 2.4256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8399 -0.4853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5210 -0.4845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4090 -1.6261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8397 2.4263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5212 -1.4545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0798 -1.8022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5107 -0.6614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6806 0.0007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8401 1.4559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8402 -0.4848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0004 0.9704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1935 -2.1965 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0005 2.9111 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 2 16 1 0 0 0 0 3 23 1 0 0 0 0 4 7 2 0 0 0 0 4 15 1 0 0 0 0 5 6 2 0 0 0 0 5 16 1 0 0 0 0 6 17 1 0 0 0 0 7 20 1 0 0 0 0 8 11 1 0 0 0 0 8 17 1 0 0 0 0 9 10 1 0 0 0 0 9 21 1 0 0 0 0 10 23 1 0 0 0 0 11 24 1 0 0 0 0 12 15 2 0 0 0 0 12 18 1 0 0 0 0 13 17 2 0 0 0 0 13 22 1 0 0 0 0 14 19 1 0 0 0 0 14 23 1 0 0 0 0 16 22 2 0 0 0 0 18 19 1 0 0 0 0 18 20 2 0 0 0 0 19 21 2 0 0 0 0 20 24 1 0 0 0 0 21 24 1 0 0 0 0 M END $$$$

External Identifiers

TTD
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	319.20
ALogP	1.2126
MLogP	3.44
XLogP	4.51
HDA	3
HBD	0
Rotatable Bonds	6
TPSA	21.06
RO5 Violation	0