NPASS drugs

Drug Information

Drug ID:	NPD3388
Drug Name:	CG-400549
Molecular Formula:	C19H20N2O2S
Canonical SMILES:	Nc1cccc(c1C)Cn1ccc(cc1=O)OCCc1cccs1
Standard InCHI:	InChI=1S/C19H20N2O2S/c1-14-15(4-2-6-18(14)20)13-21-9-7-16(12-19(21)22)23-10-8-17-5-3-11-24-17/h2-7,9,11-12H,8,10,13,20H2,1H3
Standard InCHIKey:	YCLREGRRHGLOAK-UHFFFAOYSA-N
Max Developmental Stage:	Phase 1
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD3388

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	155
0.1-0.2	1493
0.2-0.3	8587
0.3-0.4	10810
0.4-0.5	7979
0.5-0.6	1816
0.6-0.7	49
0.7-0.8	1
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	0.7032	NPC250476
Remote Similarity	0.6855	NPC231382
Remote Similarity	0.6707	NPC308197
Remote Similarity	0.6512	NPC242000
Remote Similarity	0.6294	NPC301760
Remote Similarity	0.6292	NPC36836
Remote Similarity	0.6292	NPC63370
Remote Similarity	0.6283	NPC473615
Remote Similarity	0.6278	NPC320064
Remote Similarity	0.627	NPC307640
Remote Similarity	0.6259	NPC11466
Remote Similarity	0.625	NPC229484
Remote Similarity	0.6235	NPC315051
Remote Similarity	0.6235	NPC130251
Remote Similarity	0.623	NPC475920
Remote Similarity	0.623	NPC214960
Remote Similarity	0.623	NPC279527
Remote Similarity	0.6218	NPC292675
Remote Similarity	0.6215	NPC122106
Remote Similarity	0.6213	NPC77992
Remote Similarity	0.6211	NPC256288
Remote Similarity	0.6178	NPC2933
Remote Similarity	0.6171	NPC13470
Remote Similarity	0.6167	NPC123241
Remote Similarity	0.6158	NPC243756
Remote Similarity	0.6154	NPC293458
Remote Similarity	0.6146	NPC259626
Remote Similarity	0.6146	NPC49184
Remote Similarity	0.6105	NPC22082
Remote Similarity	0.6105	NPC186284
Remote Similarity	0.6102	NPC473329
Remote Similarity	0.6085	NPC186669
Remote Similarity	0.6071	NPC130655
Remote Similarity	0.6066	NPC286871
Remote Similarity	0.6066	NPC176983
Remote Similarity	0.6062	NPC473007
Remote Similarity	0.6059	NPC143325
Remote Similarity	0.6057	NPC477556
Remote Similarity	0.6056	NPC161827
Remote Similarity	0.6045	NPC109787
Remote Similarity	0.6044	NPC193410
Remote Similarity	0.6023	NPC307682
Remote Similarity	0.6022	NPC29285
Remote Similarity	0.6012	NPC471164
Remote Similarity	0.6011	NPC248117
Remote Similarity	0.6011	NPC96901
Remote Similarity	0.6011	NPC473743
Remote Similarity	0.6	NPC28848
Remote Similarity	0.6	NPC228515
Remote Similarity	0.6	NPC14325
Remote Similarity	0.5989	NPC61013
Remote Similarity	0.5989	NPC212799
Remote Similarity	0.5988	NPC187231
Remote Similarity	0.5988	NPC319645
Remote Similarity	0.5979	NPC322621
Remote Similarity	0.5978	NPC472117
Remote Similarity	0.5978	NPC472121
Remote Similarity	0.5957	NPC471648
Remote Similarity	0.5956	NPC301163
Remote Similarity	0.5956	NPC243673
Remote Similarity	0.5956	NPC63210
Remote Similarity	0.5956	NPC97380
Remote Similarity	0.5956	NPC310403
Remote Similarity	0.5956	NPC263709
Remote Similarity	0.5956	NPC148468
Remote Similarity	0.5943	NPC469537
Remote Similarity	0.5939	NPC473008
Remote Similarity	0.5936	NPC223595
Remote Similarity	0.5936	NPC224970
Remote Similarity	0.5936	NPC167724
Remote Similarity	0.5932	NPC189908
Remote Similarity	0.5926	NPC139085
Remote Similarity	0.5926	NPC214626
Remote Similarity	0.5926	NPC251212
Remote Similarity	0.5924	NPC309531
Remote Similarity	0.5924	NPC472102
Remote Similarity	0.5914	NPC52059
Remote Similarity	0.5914	NPC470069
Remote Similarity	0.5912	NPC471132
Remote Similarity	0.5906	NPC120203
Remote Similarity	0.5902	NPC113946
Remote Similarity	0.5891	NPC100863
Remote Similarity	0.5882	NPC471652
Remote Similarity	0.5876	NPC470824
Remote Similarity	0.5874	NPC257511
Remote Similarity	0.5867	NPC311858
Remote Similarity	0.5864	NPC203202
Remote Similarity	0.5864	NPC291962
Remote Similarity	0.5864	NPC264482
Remote Similarity	0.5864	NPC177684
Remote Similarity	0.586	NPC292143
Remote Similarity	0.586	NPC139506
Remote Similarity	0.5858	NPC314473
Remote Similarity	0.5856	NPC285381
Remote Similarity	0.5855	NPC70092
Remote Similarity	0.5851	NPC315388
Remote Similarity	0.585	NPC198673
Remote Similarity	0.5848	NPC162417
Remote Similarity	0.5848	NPC316104
Remote Similarity	0.5848	NPC313352
Remote Similarity	0.5848	NPC266425
Remote Similarity	0.5847	NPC469536
Remote Similarity	0.5846	NPC97584
Remote Similarity	0.5843	NPC325013
Remote Similarity	0.5842	NPC210415
Remote Similarity	0.5842	NPC21752
Remote Similarity	0.5842	NPC181138
Remote Similarity	0.5842	NPC298851
Remote Similarity	0.5842	NPC276993
Remote Similarity	0.5842	NPC293255
Remote Similarity	0.5842	NPC285622
Remote Similarity	0.5838	NPC68650
Remote Similarity	0.5838	NPC93653
Remote Similarity	0.5838	NPC315368
Remote Similarity	0.5838	NPC474058
Remote Similarity	0.5833	NPC122235
Remote Similarity	0.5829	NPC468984
Remote Similarity	0.5829	NPC22476
Remote Similarity	0.5828	NPC112373
Remote Similarity	0.5828	NPC258531
Remote Similarity	0.5828	NPC316582
Remote Similarity	0.5828	NPC279385
Remote Similarity	0.5828	NPC161956
Remote Similarity	0.5828	NPC179605
Remote Similarity	0.5821	NPC294693
Remote Similarity	0.582	NPC91895
Remote Similarity	0.582	NPC65080
Remote Similarity	0.5819	NPC190945
Remote Similarity	0.5819	NPC472103
Remote Similarity	0.5815	NPC211525
Remote Similarity	0.5815	NPC153694
Remote Similarity	0.5814	NPC173295
Remote Similarity	0.5813	NPC168911
Remote Similarity	0.5805	NPC469560
Remote Similarity	0.5803	NPC218594
Remote Similarity	0.5803	NPC6974
Remote Similarity	0.5803	NPC99043
Remote Similarity	0.5803	NPC475094
Remote Similarity	0.5803	NPC321211
Remote Similarity	0.5801	NPC154602
Remote Similarity	0.5799	NPC226662
Remote Similarity	0.5799	NPC477432
Remote Similarity	0.5799	NPC473417
Remote Similarity	0.5795	NPC314659
Remote Similarity	0.5795	NPC163055
Remote Similarity	0.5795	NPC238499
Remote Similarity	0.5794	NPC79386
Remote Similarity	0.5793	NPC257490
Remote Similarity	0.5793	NPC475915
Remote Similarity	0.5793	NPC103292
Remote Similarity	0.5784	NPC192674
Remote Similarity	0.5782	NPC473661
Remote Similarity	0.5779	NPC5630
Remote Similarity	0.5775	NPC189116
Remote Similarity	0.5775	NPC113056
Remote Similarity	0.5775	NPC138293
Remote Similarity	0.5774	NPC218323
Remote Similarity	0.5769	NPC477161
Remote Similarity	0.5763	NPC471680
Remote Similarity	0.5762	NPC477548
Remote Similarity	0.5756	NPC184437
Remote Similarity	0.5754	NPC264589
Remote Similarity	0.5753	NPC201424
Remote Similarity	0.5753	NPC143457
Remote Similarity	0.5751	NPC260075
Remote Similarity	0.5751	NPC248454
Remote Similarity	0.575	NPC129909
Remote Similarity	0.575	NPC203628
Remote Similarity	0.5749	NPC75498
Remote Similarity	0.5749	NPC207971
Remote Similarity	0.5745	NPC472106
Remote Similarity	0.5745	NPC299582
Remote Similarity	0.5744	NPC197335
Remote Similarity	0.5744	NPC116096
Remote Similarity	0.5743	NPC230313
Remote Similarity	0.5743	NPC243626
Remote Similarity	0.5743	NPC198401
Remote Similarity	0.574	NPC103605
Remote Similarity	0.574	NPC328590
Remote Similarity	0.574	NPC81092
Remote Similarity	0.5739	NPC470301
Remote Similarity	0.5738	NPC281094
Remote Similarity	0.5737	NPC469915
Remote Similarity	0.5735	NPC71124
Remote Similarity	0.5735	NPC239954
Remote Similarity	0.5731	NPC476689
Remote Similarity	0.5731	NPC207428
Remote Similarity	0.5731	NPC476685
Remote Similarity	0.5731	NPC476687
Remote Similarity	0.5722	NPC254798
Remote Similarity	0.5722	NPC472120
Remote Similarity	0.5722	NPC476231
Remote Similarity	0.5722	NPC472101
Remote Similarity	0.5722	NPC85651
Remote Similarity	0.5721	NPC268077
Remote Similarity	0.5721	NPC473004
Remote Similarity	0.5714	NPC161143
Remote Similarity	0.5714	NPC159963
Remote Similarity	0.5707	NPC291759
Remote Similarity	0.5707	NPC471604

Drug Structure

NPD3388 OpenBabel08211703112D 26 28 0 0 0 0 0 0 0 0999 V2000 -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 5.9128 0.8364 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 5.2437 0.0933 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 1.7321 0.0000 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 0.8660 0.5000 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 5.4128 1.7024 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 -2.5981 0.5000 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 1.7321 -1.0000 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 -3.4641 0.0000 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 0.5000 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 -0.8660 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4347 1.4945 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 2 4 2 0 0 0 0 2 6 1 0 0 0 0 3 5 1 0 0 0 0 3 11 2 0 0 0 0 4 15 1 0 0 0 0 5 17 2 0 0 0 0 6 18 2 0 0 0 0 7 9 2 0 0 0 0 7 16 1 0 0 0 0 8 10 1 0 0 0 0 8 17 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 16 2 0 0 0 0 12 19 1 0 0 0 0 13 15 1 0 0 0 0 13 21 1 0 0 0 0 14 15 2 0 0 0 0 14 18 1 0 0 0 0 16 23 1 0 0 0 0 17 24 1 0 0 0 0 18 20 1 0 0 0 0 19 21 1 0 0 0 0 19 22 2 0 0 0 0 20 25 1 0 0 0 0 20 26 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB001583
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	340.12
ALogP	-0.7099
MLogP	3
XLogP	3.582
HDA	4
HBD	1
Rotatable Bonds	8
TPSA	83.8
RO5 Violation	0