NPASS drugs

Drug Information

Drug ID:	NPD5743
Drug Name:	Prajmalium
Molecular Formula:	C23H33N2O2
Canonical SMILES:	CCC[N+]12[C@H]3C[C@@]45[C@H]([C@H]2C[C@H]([C@@H]3[C@H]4O)[C@@H]([C@H]1O)CC)N(C)c1c5cccc1
Standard InCHI:	InChI=1S/C23H33N2O2/c1-4-10-25-17-11-14(13(5-2)22(25)27)19-18(25)12-23(21(19)26)15-8-6-7-9-16(15)24(3)20(17)23/h6-9,13-14,17-22,26-27H,4-5,10-12H2,1-3H3/q+1/t13-,14-,17+,18-,19-,20-,21+,22+,23+,25?/m0/s1
Standard InCHIKey:	UAUHEPXILIZYCU-CVIIYMLWSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD5743

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	173
0.1-0.2	986
0.2-0.3	3060
0.3-0.4	15908
0.4-0.5	7562
0.5-0.6	2686
0.6-0.7	438
0.7-0.8	70
0.8-0.85	6
0.85-0.9	1
0.9-0.95	0
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	0.875	NPC476441
Intermediate Similarity	0.8395	NPC476425
Intermediate Similarity	0.8355	NPC472100
Intermediate Similarity	0.8323	NPC469462
Intermediate Similarity	0.8313	NPC476428
Intermediate Similarity	0.8153	NPC478076
Intermediate Similarity	0.8024	NPC476326
Intermediate Similarity	0.7987	NPC472103
Intermediate Similarity	0.7866	NPC472106
Intermediate Similarity	0.7853	NPC472120

Showing 1 to 10 of 200 entries

Previous1 2 3 4 5…20Next

Drug Structure

NPD5743 OpenBabel08211708292D 29 34 0 0 1 0 0 0 0 0999 V2000 -0.5202 -1.4408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3378 3.2366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3206 -1.2844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1225 -1.0401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9966 2.5705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6414 0.8926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6412 -0.0009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8682 1.3393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8678 -0.4473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2708 -0.4954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0934 -0.0916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7736 1.3399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5017 0.7633 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8546 0.3227 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.0943 0.8929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0942 -0.0006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7732 -0.4467 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0002 0.8935 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3868 0.2235 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5471 -0.0003 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1604 0.2234 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0265 0.5639 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5473 0.8932 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3208 -0.4470 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.0000 0.0000 N 0 3 3 0 0 0 0 0 0 0 0 0 1.6286 -0.5880 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8094 1.0785 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1600 -1.3993 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7552 2.0138 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 3 24 1 0 0 0 0 4 10 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 7 9 1 0 0 0 0 8 15 2 0 0 0 0 9 16 2 0 0 0 0 10 25 1 0 0 0 0 11 17 1 0 0 0 0 12 18 1 0 0 0 0 12 23 1 0 0 0 0 13 5 1 1 0 0 0 13 14 1 0 0 0 0 13 22 1 0 0 0 0 14 11 1 6 0 0 0 14 19 1 0 0 0 0 15 16 1 0 0 0 0 15 23 1 0 0 0 0 16 24 1 0 0 0 0 17 20 1 0 0 0 0 17 25 1 6 0 0 0 18 19 1 0 0 0 0 18 25 1 1 0 0 0 19 21 1 0 0 0 0 20 23 1 0 0 0 0 20 24 1 0 0 0 0 21 23 1 0 0 0 0 21 26 1 0 0 0 0 22 25 1 0 0 0 0 22 27 1 0 0 0 0 26 28 1 0 0 0 0 27 29 1 0 0 0 0 M CHG 1 25 1 M END $$$$

External Identifiers

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

Drug Properties

Molecular Weight	369.25
ALogP	-3.7503
MLogP	3.55
XLogP	3.2
HDA	3
HBD	2
Rotatable Bonds	8
TPSA	43.7
RO5 Violation	0