NPASS drugs

Drug Information

Drug ID:	NPD3005
Drug Name:	Oxomemazine
Molecular Formula:	C18H22N2O2S
Canonical SMILES:	CN(CC(CN1c2ccccc2S(=O)(=O)c2c1cccc2)C)C
Standard InCHI:	InChI=1S/C18H22N2O2S/c1-14(12-19(2)3)13-20-15-8-4-6-10-17(15)23(21,22)18-11-7-5-9-16(18)20/h4-11,14H,12-13H2,1-3H3
Standard InCHIKey:	QTQPVLDZQVPLGV-UHFFFAOYSA-N
Max Developmental Stage:	Phase 3
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD3005

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	361
0.1-0.2	7856
0.2-0.3	13999
0.3-0.4	5967
0.4-0.5	2279
0.5-0.6	396
0.6-0.7	28
0.7-0.8	3
0.8-0.85	1
0.85-0.9	0
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

Similarity Level	Similarity Score	Natural Product ID
Intermediate Similarity	0.8142	NPC328877
Intermediate Similarity	0.7969	NPC473417
Intermediate Similarity	0.75	NPC291610
Intermediate Similarity	0.728	NPC218710
Remote Similarity	0.6759	NPC320863
Remote Similarity	0.6637	NPC229477
Remote Similarity	0.6577	NPC321617
Remote Similarity	0.6552	NPC315403
Remote Similarity	0.6475	NPC328590
Remote Similarity	0.6379	NPC43655
Remote Similarity	0.6325	NPC297532
Remote Similarity	0.6324	NPC475915
Remote Similarity	0.6316	NPC134825
Remote Similarity	0.6271	NPC107135
Remote Similarity	0.6269	NPC192209
Remote Similarity	0.6269	NPC313449
Remote Similarity	0.6269	NPC31651
Remote Similarity	0.6241	NPC321053
Remote Similarity	0.6212	NPC187036
Remote Similarity	0.6212	NPC296163
Remote Similarity	0.6202	NPC302790
Remote Similarity	0.6119	NPC288232
Remote Similarity	0.6099	NPC252794
Remote Similarity	0.6099	NPC273714
Remote Similarity	0.6094	NPC313362
Remote Similarity	0.608	NPC75496
Remote Similarity	0.6063	NPC474430
Remote Similarity	0.6033	NPC470926
Remote Similarity	0.6032	NPC326792
Remote Similarity	0.6	NPC434
Remote Similarity	0.6	NPC79618
Remote Similarity	0.6	NPC20322
Remote Similarity	0.5985	NPC264580
Remote Similarity	0.5942	NPC226143
Remote Similarity	0.5918	NPC313352
Remote Similarity	0.5875	NPC469897
Remote Similarity	0.5857	NPC257490
Remote Similarity	0.5833	NPC476140
Remote Similarity	0.5833	NPC476950
Remote Similarity	0.5828	NPC130251
Remote Similarity	0.5817	NPC478040
Remote Similarity	0.5804	NPC66775
Remote Similarity	0.5789	NPC22082
Remote Similarity	0.5789	NPC186284
Remote Similarity	0.5786	NPC161108
Remote Similarity	0.5782	NPC53044
Remote Similarity	0.5779	NPC477977
Remote Similarity	0.5766	NPC143156
Remote Similarity	0.5762	NPC251722
Remote Similarity	0.5762	NPC314102
Remote Similarity	0.5753	NPC287895
Remote Similarity	0.5741	NPC474791
Remote Similarity	0.5733	NPC471123
Remote Similarity	0.5726	NPC307456
Remote Similarity	0.5725	NPC125416
Remote Similarity	0.5724	NPC145754
Remote Similarity	0.5724	NPC469949
Remote Similarity	0.5724	NPC151779
Remote Similarity	0.5724	NPC135488
Remote Similarity	0.5724	NPC478079
Remote Similarity	0.5714	NPC164802
Remote Similarity	0.5714	NPC291962
Remote Similarity	0.5714	NPC177684
Remote Similarity	0.5679	NPC316910
Remote Similarity	0.5674	NPC161956
Remote Similarity	0.5674	NPC258531
Remote Similarity	0.5674	NPC112373
Remote Similarity	0.5658	NPC469560
Remote Similarity	0.5655	NPC69277
Remote Similarity	0.5649	NPC59084
Remote Similarity	0.5646	NPC9856
Remote Similarity	0.5643	NPC81561
Remote Similarity	0.5635	NPC329430
Remote Similarity	0.563	NPC104070
Remote Similarity	0.563	NPC15839
Remote Similarity	0.5615	NPC239854
Remote Similarity	0.5614	NPC301874
Remote Similarity	0.5613	NPC88121
Remote Similarity	0.5613	NPC473868
Remote Similarity	0.5613	NPC63157
Remote Similarity	0.5612	NPC313673
Remote Similarity	0.5605	NPC264589
Remote Similarity	0.5605	NPC469735
Remote Similarity	0.5603	NPC162689
Remote Similarity	0.5603	NPC54102

Drug Structure

NPD3005 OpenBabel08211702562D 23 25 0 0 1 0 0 0 0 0999 V2000 1.7321 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 3.5000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 5.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5000 -0.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -0.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 2 19 1 0 0 0 0 3 19 1 0 0 0 0 4 6 2 0 0 0 0 4 8 1 0 0 0 0 5 7 2 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 8 15 2 0 0 0 0 9 16 2 0 0 0 0 10 17 2 0 0 0 0 11 18 2 0 0 0 0 12 14 1 0 0 0 0 12 19 1 0 0 0 0 13 14 1 0 0 0 0 13 20 1 0 0 0 0 15 17 1 0 0 0 0 15 20 1 0 0 0 0 16 18 1 0 0 0 0 16 20 1 0 0 0 0 17 23 1 0 0 0 0 18 23 1 0 0 0 0 21 23 2 0 0 0 0 22 23 2 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	330.14
ALogP	-0.0376
MLogP	2.89
XLogP	3.437
HDA	4
HBD	0
Rotatable Bonds	7
TPSA	49
RO5 Violation	0