NPASS drugs

Drug Information

Drug ID:	NPD1067
Drug Name:	SQ-28603
Molecular Formula:	C13H17NO3S
Canonical SMILES:	SCC(C(=NCCC(=O)O)O)Cc1ccccc1
Standard InCHI:	InChI=1S/C13H17NO3S/c15-12(16)6-7-14-13(17)11(9-18)8-10-4-2-1-3-5-10/h1-5,11,18H,6-9H2,(H,14,17)(H,15,16)
Standard InCHIKey:	ZCTDTVUDURCGFX-UHFFFAOYSA-N
Max Developmental Stage:	Discontinued
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD1067

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	55
0.1-0.2	537
0.2-0.3	2451
0.3-0.4	13063
0.4-0.5	12143
0.5-0.6	2242
0.6-0.7	334
0.7-0.8	63
0.8-0.85	1
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

Similarity Level	Similarity Score	Natural Product ID
High Similarity	0.8511	NPC325441
Intermediate Similarity	0.8333	NPC258627
Intermediate Similarity	0.7757	NPC327481
Intermediate Similarity	0.7692	NPC12730
Intermediate Similarity	0.7624	NPC323164
Intermediate Similarity	0.76	NPC172128
Intermediate Similarity	0.7573	NPC3371
Intermediate Similarity	0.7568	NPC329011
Intermediate Similarity	0.75	NPC470877
Intermediate Similarity	0.7478	NPC254088
Intermediate Similarity	0.7477	NPC164859
Intermediate Similarity	0.7476	NPC161972
Intermediate Similarity	0.7476	NPC303045
Intermediate Similarity	0.7475	NPC471638
Intermediate Similarity	0.7431	NPC191215
Intermediate Similarity	0.7431	NPC274089
Intermediate Similarity	0.7426	NPC74936
Intermediate Similarity	0.7426	NPC316108
Intermediate Similarity	0.7426	NPC141139
Intermediate Similarity	0.7426	NPC471307
Intermediate Similarity	0.7426	NPC121872
Intermediate Similarity	0.7426	NPC209764
Intermediate Similarity	0.7426	NPC78041
Intermediate Similarity	0.7426	NPC159178
Intermediate Similarity	0.7423	NPC44830
Intermediate Similarity	0.7404	NPC25565
Intermediate Similarity	0.7383	NPC318154
Intermediate Similarity	0.7353	NPC226438
Intermediate Similarity	0.7345	NPC474584
Intermediate Similarity	0.7333	NPC473501
Intermediate Similarity	0.7333	NPC475439
Intermediate Similarity	0.7321	NPC319579
Intermediate Similarity	0.7315	NPC471317
Intermediate Similarity	0.7308	NPC58674
Intermediate Similarity	0.7304	NPC197470
Intermediate Similarity	0.7292	NPC192623
Intermediate Similarity	0.7292	NPC127343
Intermediate Similarity	0.7241	NPC2265
Intermediate Similarity	0.7212	NPC471309
Intermediate Similarity	0.7184	NPC245259
Intermediate Similarity	0.717	NPC311242
Intermediate Similarity	0.7156	NPC202613
Intermediate Similarity	0.7143	NPC14326
Intermediate Similarity	0.7129	NPC322387
Intermediate Similarity	0.7119	NPC310467
Intermediate Similarity	0.7119	NPC314992
Intermediate Similarity	0.7091	NPC194390
Intermediate Similarity	0.7091	NPC88267
Intermediate Similarity	0.7091	NPC224610
Intermediate Similarity	0.7091	NPC113326
Intermediate Similarity	0.7087	NPC86670
Intermediate Similarity	0.7087	NPC274455
Intermediate Similarity	0.7087	NPC70940
Intermediate Similarity	0.7071	NPC285773
Intermediate Similarity	0.7059	NPC12429
Intermediate Similarity	0.7034	NPC169328
Intermediate Similarity	0.7009	NPC324569
Intermediate Similarity	0.7009	NPC33168
Intermediate Similarity	0.7009	NPC235421
Intermediate Similarity	0.7009	NPC122493
Intermediate Similarity	0.7009	NPC293628
Intermediate Similarity	0.7009	NPC10781
Intermediate Similarity	0.7	NPC478015
Intermediate Similarity	0.7	NPC478016
Intermediate Similarity	0.7	NPC478014
Remote Similarity	0.6989	NPC155429
Remote Similarity	0.6975	NPC237420
Remote Similarity	0.697	NPC103387
Remote Similarity	0.6961	NPC198747
Remote Similarity	0.6952	NPC265521
Remote Similarity	0.6931	NPC95965
Remote Similarity	0.6931	NPC3210
Remote Similarity	0.69	NPC270507
Remote Similarity	0.6897	NPC273814
Remote Similarity	0.6893	NPC329064
Remote Similarity	0.6864	NPC188010
Remote Similarity	0.686	NPC190663
Remote Similarity	0.686	NPC477061
Remote Similarity	0.686	NPC80150
Remote Similarity	0.686	NPC45777
Remote Similarity	0.6855	NPC47667
Remote Similarity	0.6829	NPC35996
Remote Similarity	0.6818	NPC469457
Remote Similarity	0.68	NPC323103
Remote Similarity	0.6789	NPC322598
Remote Similarity	0.6768	NPC121800
Remote Similarity	0.6768	NPC309279
Remote Similarity	0.6762	NPC185501
Remote Similarity	0.6748	NPC160493
Remote Similarity	0.6733	NPC477770
Remote Similarity	0.6726	NPC67043
Remote Similarity	0.6724	NPC474149
Remote Similarity	0.6724	NPC323007
Remote Similarity	0.6721	NPC476183
Remote Similarity	0.6699	NPC203076
Remote Similarity	0.6698	NPC86987
Remote Similarity	0.6697	NPC477767
Remote Similarity	0.6696	NPC182549
Remote Similarity	0.6696	NPC471310
Remote Similarity	0.6696	NPC114741
Remote Similarity	0.6695	NPC276949
Remote Similarity	0.6695	NPC35850
Remote Similarity	0.6667	NPC476281
Remote Similarity	0.6667	NPC476184
Remote Similarity	0.6667	NPC322878
Remote Similarity	0.6667	NPC470544
Remote Similarity	0.6667	NPC170484
Remote Similarity	0.6667	NPC227553
Remote Similarity	0.6667	NPC267704
Remote Similarity	0.6667	NPC163674
Remote Similarity	0.6641	NPC300315
Remote Similarity	0.6639	NPC33742
Remote Similarity	0.6639	NPC471318
Remote Similarity	0.6635	NPC473031
Remote Similarity	0.6632	NPC208302
Remote Similarity	0.6613	NPC474862
Remote Similarity	0.6612	NPC470545
Remote Similarity	0.6604	NPC84288
Remote Similarity	0.6602	NPC475710
Remote Similarity	0.6598	NPC189371
Remote Similarity	0.6581	NPC313981
Remote Similarity	0.6579	NPC211551
Remote Similarity	0.6569	NPC288903
Remote Similarity	0.6566	NPC224544
Remote Similarity	0.6562	NPC244738
Remote Similarity	0.656	NPC476278
Remote Similarity	0.6557	NPC470546
Remote Similarity	0.6542	NPC317645
Remote Similarity	0.6535	NPC477937
Remote Similarity	0.6522	NPC474973
Remote Similarity	0.6522	NPC130898
Remote Similarity	0.6522	NPC231705
Remote Similarity	0.6522	NPC105717
Remote Similarity	0.6522	NPC474804
Remote Similarity	0.6519	NPC468984
Remote Similarity	0.6518	NPC128248
Remote Similarity	0.6518	NPC136810
Remote Similarity	0.6518	NPC264728
Remote Similarity	0.6518	NPC225079
Remote Similarity	0.6518	NPC133809
Remote Similarity	0.6514	NPC172925
Remote Similarity	0.6508	NPC476260
Remote Similarity	0.6508	NPC476241
Remote Similarity	0.6504	NPC319950
Remote Similarity	0.6496	NPC258056
Remote Similarity	0.6495	NPC108218
Remote Similarity	0.6486	NPC120393
Remote Similarity	0.6486	NPC271475
Remote Similarity	0.6481	NPC473661
Remote Similarity	0.6476	NPC53492
Remote Similarity	0.6471	NPC121478
Remote Similarity	0.6471	NPC73637
Remote Similarity	0.646	NPC475978
Remote Similarity	0.646	NPC474820
Remote Similarity	0.6457	NPC476179
Remote Similarity	0.6457	NPC4974
Remote Similarity	0.6457	NPC476125
Remote Similarity	0.6455	NPC469893
Remote Similarity	0.6455	NPC261947
Remote Similarity	0.6442	NPC294134
Remote Similarity	0.6436	NPC184030
Remote Similarity	0.6436	NPC164449
Remote Similarity	0.6435	NPC143516
Remote Similarity	0.6435	NPC472919
Remote Similarity	0.6434	NPC296712
Remote Similarity	0.6429	NPC32203
Remote Similarity	0.6429	NPC206800
Remote Similarity	0.6417	NPC309808
Remote Similarity	0.6415	NPC477704
Remote Similarity	0.6415	NPC477693
Remote Similarity	0.6412	NPC246913
Remote Similarity	0.6408	NPC146703
Remote Similarity	0.6404	NPC178902
Remote Similarity	0.64	NPC202521
Remote Similarity	0.64	NPC71684
Remote Similarity	0.6396	NPC469892
Remote Similarity	0.6396	NPC469891
Remote Similarity	0.6396	NPC469890
Remote Similarity	0.6389	NPC110704
Remote Similarity	0.6389	NPC141607
Remote Similarity	0.6389	NPC187725
Remote Similarity	0.6387	NPC475013
Remote Similarity	0.6385	NPC478147
Remote Similarity	0.6378	NPC317758
Remote Similarity	0.6372	NPC469481
Remote Similarity	0.6372	NPC94487
Remote Similarity	0.6364	NPC118202
Remote Similarity	0.6356	NPC158854
Remote Similarity	0.6355	NPC9822
Remote Similarity	0.6355	NPC220893
Remote Similarity	0.6349	NPC27581
Remote Similarity	0.6349	NPC317474
Remote Similarity	0.6349	NPC291027
Remote Similarity	0.6349	NPC213126
Remote Similarity	0.6349	NPC169485
Remote Similarity	0.6349	NPC84281
Remote Similarity	0.6348	NPC329282
Remote Similarity	0.6348	NPC19136
Remote Similarity	0.6346	NPC44546
Remote Similarity	0.6343	NPC471265

Drug Structure

NPD1067 OpenBabel08201723592D 21 21 0 0 1 0 0 0 0 0999 V2000 1.7321 1.0000 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 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 0.0000 1.0000 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 0.8660 -3.5000 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 -1.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -1.5000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.7321 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -3.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -6.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -4.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -3.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -5.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -2.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 2 0 0 0 0 4 10 2 0 0 0 0 5 10 1 0 0 0 0 6 7 1 0 0 0 0 6 12 1 0 0 0 0 7 14 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 9 11 1 0 0 0 0 9 18 1 0 0 0 0 11 13 1 0 0 0 0 12 15 2 0 0 0 0 12 16 1 0 0 0 0 13 14 2 3 0 0 0 13 17 1 0 0 0 0 16 19 1 0 0 0 0 17 20 1 0 0 0 0 18 21 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB001588
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	267.09
ALogP	0.1999
MLogP	2.34
XLogP	3.939
HDA	4
HBD	2
Rotatable Bonds	10
TPSA	108.69
RO5 Violation	0