NPASS drugs

Drug Information

Drug ID:	NPD1875
Drug Name:	T-2007
Molecular Formula:	C16H12N2O3
Canonical SMILES:	OC1=NC(=O)N=C(C1(c1ccccc1)c1ccccc1)O
Standard InCHI:	InChI=1S/C16H12N2O3/c19-13-16(11-7-3-1-4-8-11,12-9-5-2-6-10-12)14(20)18-15(21)17-13/h1-10H,(H2,17,18,19,20,21)
Standard InCHIKey:	IKVPZYAOGOJTLK-UHFFFAOYSA-N
Max Developmental Stage:	Phase 1
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD1875

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	74
0.1-0.2	779
0.2-0.3	2508
0.3-0.4	9480
0.4-0.5	13378
0.5-0.6	4098
0.6-0.7	536
0.7-0.8	35
0.8-0.85	2
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	0.8316	NPC172128
Intermediate Similarity	0.8	NPC311242
Intermediate Similarity	0.7677	NPC226438
Intermediate Similarity	0.7647	NPC33168
Intermediate Similarity	0.7634	NPC192623
Intermediate Similarity	0.7576	NPC258627
Intermediate Similarity	0.7451	NPC303045
Intermediate Similarity	0.7451	NPC161972
Intermediate Similarity	0.7374	NPC262393
Intermediate Similarity	0.7374	NPC325441
Intermediate Similarity	0.7292	NPC121478
Intermediate Similarity	0.7292	NPC73637
Intermediate Similarity	0.7273	NPC198747
Intermediate Similarity	0.7156	NPC211551
Intermediate Similarity	0.7129	NPC470877
Intermediate Similarity	0.7115	NPC58674
Intermediate Similarity	0.71	NPC471638
Intermediate Similarity	0.7097	NPC189371
Intermediate Similarity	0.7087	NPC265521
Intermediate Similarity	0.7083	NPC184030
Intermediate Similarity	0.7083	NPC164449
Intermediate Similarity	0.7071	NPC99482
Intermediate Similarity	0.7069	NPC82963
Intermediate Similarity	0.7059	NPC121872
Intermediate Similarity	0.7059	NPC141139
Intermediate Similarity	0.7059	NPC471307
Intermediate Similarity	0.7059	NPC316108
Intermediate Similarity	0.7059	NPC78041
Intermediate Similarity	0.7059	NPC74936
Intermediate Similarity	0.7059	NPC159178
Intermediate Similarity	0.7059	NPC209764
Intermediate Similarity	0.7053	NPC224544
Intermediate Similarity	0.7048	NPC3371
Intermediate Similarity	0.7048	NPC25565
Intermediate Similarity	0.7037	NPC318154
Intermediate Similarity	0.7009	NPC38458
Intermediate Similarity	0.7009	NPC311737
Remote Similarity	0.6989	NPC108218
Remote Similarity	0.6981	NPC473501
Remote Similarity	0.6981	NPC475439
Remote Similarity	0.697	NPC95429
Remote Similarity	0.6957	NPC474544
Remote Similarity	0.6957	NPC1986
Remote Similarity	0.6897	NPC205652
Remote Similarity	0.6869	NPC146703
Remote Similarity	0.6857	NPC471309
Remote Similarity	0.6842	NPC319579
Remote Similarity	0.6837	NPC133050
Remote Similarity	0.6832	NPC203076
Remote Similarity	0.6827	NPC220596
Remote Similarity	0.6814	NPC153690
Remote Similarity	0.6796	NPC199567
Remote Similarity	0.6792	NPC172925
Remote Similarity	0.6777	NPC273830
Remote Similarity	0.6774	NPC208302
Remote Similarity	0.6768	NPC283012
Remote Similarity	0.6768	NPC475199
Remote Similarity	0.6765	NPC322387
Remote Similarity	0.6762	NPC323164
Remote Similarity	0.6752	NPC33742
Remote Similarity	0.6735	NPC309279
Remote Similarity	0.6735	NPC328178
Remote Similarity	0.6721	NPC109151
Remote Similarity	0.67	NPC44830
Remote Similarity	0.67	NPC477770
Remote Similarity	0.67	NPC285773
Remote Similarity	0.6699	NPC12429
Remote Similarity	0.6698	NPC34243
Remote Similarity	0.6697	NPC92730
Remote Similarity	0.6696	NPC471186
Remote Similarity	0.6695	NPC235421
Remote Similarity	0.6667	NPC96224
Remote Similarity	0.6667	NPC187725
Remote Similarity	0.6667	NPC19856
Remote Similarity	0.6667	NPC245259
Remote Similarity	0.6667	NPC141607
Remote Similarity	0.6667	NPC474211
Remote Similarity	0.6667	NPC24101
Remote Similarity	0.6667	NPC471317
Remote Similarity	0.6639	NPC147957
Remote Similarity	0.6639	NPC470544
Remote Similarity	0.6637	NPC142326
Remote Similarity	0.6637	NPC94751
Remote Similarity	0.6636	NPC128248
Remote Similarity	0.6636	NPC151715
Remote Similarity	0.6636	NPC469457
Remote Similarity	0.6636	NPC133809
Remote Similarity	0.6636	NPC136810
Remote Similarity	0.6634	NPC168855
Remote Similarity	0.661	NPC118202
Remote Similarity	0.6609	NPC292758
Remote Similarity	0.6609	NPC65855
Remote Similarity	0.6607	NPC194390
Remote Similarity	0.6607	NPC88267
Remote Similarity	0.6607	NPC113326
Remote Similarity	0.6607	NPC224610
Remote Similarity	0.6606	NPC225464
Remote Similarity	0.6606	NPC107619
Remote Similarity	0.6604	NPC128645
Remote Similarity	0.6604	NPC45040
Remote Similarity	0.66	NPC14326
Remote Similarity	0.6583	NPC470545
Remote Similarity	0.6574	NPC26244
Remote Similarity	0.6571	NPC70940
Remote Similarity	0.6571	NPC86670
Remote Similarity	0.6571	NPC274455
Remote Similarity	0.6569	NPC474354
Remote Similarity	0.6569	NPC3210
Remote Similarity	0.6569	NPC475710
Remote Similarity	0.6566	NPC127343
Remote Similarity	0.656	NPC474926
Remote Similarity	0.656	NPC325013
Remote Similarity	0.6552	NPC474149
Remote Similarity	0.6545	NPC12730
Remote Similarity	0.6542	NPC271440
Remote Similarity	0.6538	NPC329064
Remote Similarity	0.6535	NPC197680
Remote Similarity	0.6535	NPC259098
Remote Similarity	0.6535	NPC172984
Remote Similarity	0.6529	NPC470546
Remote Similarity	0.6518	NPC202613
Remote Similarity	0.6518	NPC329556
Remote Similarity	0.6518	NPC135784
Remote Similarity	0.6518	NPC164859
Remote Similarity	0.6514	NPC324602
Remote Similarity	0.6514	NPC216520
Remote Similarity	0.6514	NPC132271
Remote Similarity	0.6514	NPC473388
Remote Similarity	0.6514	NPC289201
Remote Similarity	0.6514	NPC292730
Remote Similarity	0.6514	NPC82664
Remote Similarity	0.6509	NPC86987
Remote Similarity	0.6509	NPC79917
Remote Similarity	0.6505	NPC243166
Remote Similarity	0.6505	NPC93843
Remote Similarity	0.65	NPC117180
Remote Similarity	0.6491	NPC327481
Remote Similarity	0.6491	NPC274089
Remote Similarity	0.6491	NPC473498
Remote Similarity	0.6491	NPC231705
Remote Similarity	0.6491	NPC191215
Remote Similarity	0.6486	NPC225079
Remote Similarity	0.6486	NPC213730
Remote Similarity	0.6481	NPC76938
Remote Similarity	0.6481	NPC206764
Remote Similarity	0.6481	NPC128062
Remote Similarity	0.648	NPC473938
Remote Similarity	0.6476	NPC1793
Remote Similarity	0.6476	NPC9822
Remote Similarity	0.6471	NPC470550
Remote Similarity	0.6471	NPC304538
Remote Similarity	0.6466	NPC258056
Remote Similarity	0.6465	NPC170484
Remote Similarity	0.646	NPC56168
Remote Similarity	0.6449	NPC306074
Remote Similarity	0.6442	NPC211237
Remote Similarity	0.6436	NPC99394
Remote Similarity	0.6436	NPC87299
Remote Similarity	0.6436	NPC329319
Remote Similarity	0.6436	NPC103326
Remote Similarity	0.6435	NPC27252
Remote Similarity	0.6435	NPC472980
Remote Similarity	0.6435	NPC472979
Remote Similarity	0.6429	NPC472414
Remote Similarity	0.6429	NPC4974
Remote Similarity	0.6429	NPC47667
Remote Similarity	0.6429	NPC7686
Remote Similarity	0.6429	NPC51015
Remote Similarity	0.6429	NPC91461
Remote Similarity	0.6429	NPC66655
Remote Similarity	0.6429	NPC40258
Remote Similarity	0.6423	NPC45777
Remote Similarity	0.6423	NPC477061
Remote Similarity	0.6422	NPC21959
Remote Similarity	0.6422	NPC32714
Remote Similarity	0.6422	NPC274678
Remote Similarity	0.6421	NPC155429
Remote Similarity	0.6415	NPC240108
Remote Similarity	0.6415	NPC213156
Remote Similarity	0.641	NPC475002
Remote Similarity	0.641	NPC95126
Remote Similarity	0.6404	NPC134120
Remote Similarity	0.6404	NPC99557
Remote Similarity	0.6404	NPC243601
Remote Similarity	0.6404	NPC219286
Remote Similarity	0.64	NPC121800
Remote Similarity	0.64	NPC472415
Remote Similarity	0.6396	NPC78119
Remote Similarity	0.6396	NPC132078
Remote Similarity	0.6396	NPC216468
Remote Similarity	0.6396	NPC51333
Remote Similarity	0.6396	NPC476042
Remote Similarity	0.6389	NPC55903
Remote Similarity	0.6387	NPC35850
Remote Similarity	0.6387	NPC276949
Remote Similarity	0.6385	NPC246913
Remote Similarity	0.6381	NPC477693
Remote Similarity	0.6381	NPC477704
Remote Similarity	0.6379	NPC149455
Remote Similarity	0.6379	NPC475006

Drug Structure

NPD1875 OpenBabel08211701392D 23 25 0 0 0 0 0 0 0 0999 V2000 -3.4208 4.0078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6199 2.8062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5264 4.2475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6604 3.1134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4990 1.8882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8853 3.3699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8717 3.5927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0057 2.4587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6436 1.5339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0299 3.0156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1113 2.6983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9090 2.0976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6038 0.9259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.9259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8019 -0.4630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8019 1.3889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6038 -0.0000 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 -2.4056 1.3889 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8019 1.3889 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8019 -1.3889 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2075 0.9259 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6038 0.9259 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 2 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 2 0 0 0 0 5 9 1 0 0 0 0 6 10 2 0 0 0 0 7 11 2 0 0 0 0 8 11 1 0 0 0 0 9 12 2 0 0 0 0 10 12 1 0 0 0 0 11 16 1 0 0 0 0 12 16 1 0 0 0 0 13 16 1 0 0 0 0 13 17 2 0 0 0 0 13 19 1 0 0 0 0 14 16 1 0 0 0 0 14 18 2 0 0 0 0 14 20 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 15 21 2 0 0 0 0 19 22 1 0 0 0 0 20 23 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB016796
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	280.08
ALogP	-1.4305
MLogP	2.67
XLogP	6.099
HDA	5
HBD	2
Rotatable Bonds	4
TPSA	82.25
RO5 Violation	1