NPASS drugs

Drug Information

Drug ID:	NPD4674
Drug Name:
Molecular Formula:	C21H28N2O2S
Canonical SMILES:	CC(CNCc1ccc(cc1)c1ccccc1S(=O)(=O)N1CCCC1)C
Standard InCHI:	InChI=1S/C21H28N2O2S/c1-17(2)15-22-16-18-9-11-19(12-10-18)20-7-3-4-8-21(20)26(24,25)23-13-5-6-14-23/h3-4,7-12,17,22H,5-6,13-16H2,1-2H3
Standard InCHIKey:	OWVIKBRKPCTDEP-UHFFFAOYSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD4674

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	293
0.1-0.2	1875
0.2-0.3	10478
0.3-0.4	13269
0.4-0.5	4234
0.5-0.6	689
0.6-0.7	50
0.7-0.8	2
0.8-0.85	0
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	0.7358	NPC169016
Intermediate Similarity	0.7168	NPC329430
Remote Similarity	0.6909	NPC258046
Remote Similarity	0.6855	NPC181390
Remote Similarity	0.6853	NPC313850
Remote Similarity	0.6792	NPC12857
Remote Similarity	0.6789	NPC119677
Remote Similarity	0.6754	NPC470926
Remote Similarity	0.6727	NPC133162
Remote Similarity	0.6667	NPC317400
Remote Similarity	0.6618	NPC328590
Remote Similarity	0.6604	NPC35599
Remote Similarity	0.6604	NPC139658
Remote Similarity	0.6604	NPC302129
Remote Similarity	0.6581	NPC108339
Remote Similarity	0.6538	NPC476440
Remote Similarity	0.6529	NPC239854
Remote Similarity	0.6525	NPC471319
Remote Similarity	0.6525	NPC471320
Remote Similarity	0.6509	NPC276699
Remote Similarity	0.6504	NPC474695
Remote Similarity	0.6496	NPC469330
Remote Similarity	0.6486	NPC104070
Remote Similarity	0.6475	NPC194857
Remote Similarity	0.6475	NPC32858
Remote Similarity	0.6466	NPC475915
Remote Similarity	0.6455	NPC231986
Remote Similarity	0.6449	NPC271642
Remote Similarity	0.6404	NPC60408
Remote Similarity	0.6389	NPC290638
Remote Similarity	0.6389	NPC325662
Remote Similarity	0.6389	NPC98269
Remote Similarity	0.6355	NPC98976
Remote Similarity	0.6299	NPC469897
Remote Similarity	0.6218	NPC322040
Remote Similarity	0.6212	NPC313673
Remote Similarity	0.6187	NPC145754
Remote Similarity	0.6136	NPC101139
Remote Similarity	0.6132	NPC219246
Remote Similarity	0.6132	NPC229235
Remote Similarity	0.6119	NPC320656
Remote Similarity	0.6111	NPC113000
Remote Similarity	0.6111	NPC112609
Remote Similarity	0.6111	NPC122327
Remote Similarity	0.6102	NPC191444
Remote Similarity	0.6056	NPC126458
Remote Similarity	0.6048	NPC474582
Remote Similarity	0.6017	NPC315403
Remote Similarity	0.6017	NPC176858
Remote Similarity	0.6	NPC264580
Remote Similarity	0.6	NPC473661
Remote Similarity	0.6	NPC291610
Remote Similarity	0.5987	NPC316910
Remote Similarity	0.5963	NPC299134
Remote Similarity	0.595	NPC7067
Remote Similarity	0.5949	NPC474791
Remote Similarity	0.5913	NPC474088
Remote Similarity	0.5906	NPC469974
Remote Similarity	0.5897	NPC148231
Remote Similarity	0.5891	NPC434
Remote Similarity	0.5891	NPC79618
Remote Similarity	0.5887	NPC252794
Remote Similarity	0.5872	NPC244738
Remote Similarity	0.5849	NPC267443
Remote Similarity	0.5847	NPC473031
Remote Similarity	0.5804	NPC40488
Remote Similarity	0.5781	NPC275467
Remote Similarity	0.5778	NPC218710
Remote Similarity	0.5763	NPC203076
Remote Similarity	0.5762	NPC473429
Remote Similarity	0.5759	NPC206372
Remote Similarity	0.5759	NPC203424
Remote Similarity	0.5755	NPC314192
Remote Similarity	0.5755	NPC71684
Remote Similarity	0.575	NPC470877
Remote Similarity	0.5746	NPC476048
Remote Similarity	0.5738	NPC108800
Remote Similarity	0.5736	NPC473418
Remote Similarity	0.5734	NPC478079
Remote Similarity	0.5727	NPC54269
Remote Similarity	0.5725	NPC302790
Remote Similarity	0.5714	NPC264589
Remote Similarity	0.5704	NPC246904
Remote Similarity	0.5704	NPC79698
Remote Similarity	0.5702	NPC471307
Remote Similarity	0.5702	NPC78041
Remote Similarity	0.5702	NPC209764
Remote Similarity	0.5702	NPC121872
Remote Similarity	0.5702	NPC74936
Remote Similarity	0.5702	NPC141139
Remote Similarity	0.5702	NPC159661
Remote Similarity	0.5702	NPC159178
Remote Similarity	0.5693	NPC192209
Remote Similarity	0.5693	NPC313449
Remote Similarity	0.5692	NPC473498
Remote Similarity	0.5691	NPC474974
Remote Similarity	0.5686	NPC311330
Remote Similarity	0.5685	NPC473962
Remote Similarity	0.568	NPC472258
Remote Similarity	0.5667	NPC30445
Remote Similarity	0.5664	NPC119326
Remote Similarity	0.566	NPC198023
Remote Similarity	0.5658	NPC59084
Remote Similarity	0.5649	NPC55529
Remote Similarity	0.5636	NPC87099
Remote Similarity	0.5636	NPC135433
Remote Similarity	0.5636	NPC226999
Remote Similarity	0.5636	NPC280135
Remote Similarity	0.5636	NPC193578
Remote Similarity	0.5636	NPC1008
Remote Similarity	0.5636	NPC39799
Remote Similarity	0.5636	NPC158028
Remote Similarity	0.563	NPC187036
Remote Similarity	0.5621	NPC63157
Remote Similarity	0.5621	NPC473868
Remote Similarity	0.5615	NPC167336
Remote Similarity	0.5615	NPC143516
Remote Similarity	0.5606	NPC77294
Remote Similarity	0.56	NPC325252

Drug Structure

NPD4674 OpenBabel08211705262D 27 29 0 0 0 0 0 0 0 0999 V2000 -6.0622 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 -3.5000 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 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5388 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5388 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 2.5000 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 -3.4641 1.0000 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 1.5000 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 1.5878 0.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5878 -0.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 1.0000 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 0.0000 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0000 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.0000 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 -3.4641 -2.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 2 17 1 0 0 0 0 3 4 2 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 5 6 1 0 0 0 0 5 13 1 0 0 0 0 6 14 1 0 0 0 0 7 20 2 0 0 0 0 8 21 2 0 0 0 0 9 11 1 0 0 0 0 9 18 2 0 0 0 0 10 12 2 0 0 0 0 10 18 1 0 0 0 0 11 19 2 0 0 0 0 12 19 1 0 0 0 0 13 23 1 0 0 0 0 14 23 1 0 0 0 0 15 17 1 0 0 0 0 15 22 1 0 0 0 0 16 18 1 0 0 0 0 16 22 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 26 1 0 0 0 0 22 27 1 0 0 0 0 23 26 1 0 0 0 0 24 26 2 0 0 0 0 25 26 2 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB006508
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	372.19
ALogP	-1.3136
MLogP	3.22
XLogP	4.993
HDA	4
HBD	1
Rotatable Bonds	9
TPSA	57.79
RO5 Violation	0