NPASS drugs

Drug Information

Drug ID:	NPD2507
Drug Name:
Molecular Formula:	C17H20N2O
Canonical SMILES:	NCC(=NC(c1ccccc1)(Cc1ccccc1)C)O
Standard InCHI:	InChI=1S/C17H20N2O/c1-17(19-16(20)13-18,15-10-6-3-7-11-15)12-14-8-4-2-5-9-14/h2-11H,12-13,18H2,1H3,(H,19,20)
Standard InCHIKey:	YSGASDXSLKIKOD-UHFFFAOYSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD2507

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	79
0.1-0.2	1025
0.2-0.3	7128
0.3-0.4	12777
0.4-0.5	7592
0.5-0.6	1921
0.6-0.7	300
0.7-0.8	57
0.8-0.85	11
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	0.828	NPC473031
Intermediate Similarity	0.8172	NPC203076
Intermediate Similarity	0.8105	NPC470877
Intermediate Similarity	0.8043	NPC119677
Intermediate Similarity	0.8021	NPC74936
Intermediate Similarity	0.8021	NPC78041
Intermediate Similarity	0.8021	NPC121872
Intermediate Similarity	0.8021	NPC141139
Intermediate Similarity	0.8021	NPC209764
Intermediate Similarity	0.8021	NPC471307
Intermediate Similarity	0.8021	NPC159178
Intermediate Similarity	0.79	NPC311242
Intermediate Similarity	0.7879	NPC108339
Intermediate Similarity	0.78	NPC471320
Intermediate Similarity	0.78	NPC471319
Intermediate Similarity	0.7778	NPC471309
Intermediate Similarity	0.77	NPC161972
Intermediate Similarity	0.77	NPC303045
Intermediate Similarity	0.7653	NPC172128
Intermediate Similarity	0.7629	NPC12429
Intermediate Similarity	0.7624	NPC25565
Intermediate Similarity	0.7582	NPC325662
Intermediate Similarity	0.7582	NPC98269
Intermediate Similarity	0.7579	NPC169016
Intermediate Similarity	0.7576	NPC226438
Intermediate Similarity	0.7553	NPC14326
Intermediate Similarity	0.7549	NPC475439
Intermediate Similarity	0.7549	NPC473501
Intermediate Similarity	0.7526	NPC471638
Intermediate Similarity	0.7525	NPC329430
Intermediate Similarity	0.7523	NPC319579
Intermediate Similarity	0.75	NPC3210
Intermediate Similarity	0.74	NPC470926
Intermediate Similarity	0.74	NPC245259
Intermediate Similarity	0.7315	NPC327481
Intermediate Similarity	0.7312	NPC12857
Intermediate Similarity	0.7303	NPC219246
Intermediate Similarity	0.73	NPC78154
Intermediate Similarity	0.73	NPC316108
Intermediate Similarity	0.7253	NPC122327
Intermediate Similarity	0.7253	NPC112609
Intermediate Similarity	0.7253	NPC113000
Intermediate Similarity	0.7216	NPC133162
Intermediate Similarity	0.7204	NPC290638
Intermediate Similarity	0.7196	NPC164859
Intermediate Similarity	0.7196	NPC471317
Intermediate Similarity	0.7196	NPC471310
Intermediate Similarity	0.7196	NPC202613
Intermediate Similarity	0.7184	NPC58674
Intermediate Similarity	0.7174	NPC276699
Intermediate Similarity	0.717	NPC469457
Intermediate Similarity	0.713	NPC88267
Intermediate Similarity	0.713	NPC113326
Intermediate Similarity	0.713	NPC224610
Intermediate Similarity	0.713	NPC194390
Intermediate Similarity	0.7111	NPC229235
Intermediate Similarity	0.71	NPC262393
Intermediate Similarity	0.7097	NPC139658
Intermediate Similarity	0.7097	NPC271642
Intermediate Similarity	0.7087	NPC469330
Intermediate Similarity	0.708	NPC474584
Intermediate Similarity	0.7071	NPC258046
Intermediate Similarity	0.7065	NPC299134
Intermediate Similarity	0.7064	NPC211551
Intermediate Similarity	0.7048	NPC33168
Intermediate Similarity	0.7	NPC60408
Intermediate Similarity	0.7	NPC473498
Intermediate Similarity	0.7	NPC45033
Remote Similarity	0.6989	NPC98976
Remote Similarity	0.6975	NPC71684
Remote Similarity	0.6972	NPC275467
Remote Similarity	0.6961	NPC191444
Remote Similarity	0.6957	NPC244738
Remote Similarity	0.6939	NPC104070
Remote Similarity	0.6916	NPC12730
Remote Similarity	0.6863	NPC176858
Remote Similarity	0.686	NPC35996
Remote Similarity	0.6847	NPC274089
Remote Similarity	0.6847	NPC191215
Remote Similarity	0.6842	NPC329011
Remote Similarity	0.6838	NPC470544
Remote Similarity	0.681	NPC205652
Remote Similarity	0.6804	NPC192623
Remote Similarity	0.6789	NPC239854
Remote Similarity	0.678	NPC470545
Remote Similarity	0.6765	NPC325441
Remote Similarity	0.6762	NPC322040
Remote Similarity	0.6757	NPC474559
Remote Similarity	0.6752	NPC197470
Remote Similarity	0.675	NPC317564
Remote Similarity	0.6735	NPC307456
Remote Similarity	0.6735	NPC231986
Remote Similarity	0.6726	NPC96224
Remote Similarity	0.6726	NPC24101
Remote Similarity	0.6723	NPC314992
Remote Similarity	0.6723	NPC470546
Remote Similarity	0.6695	NPC2265
Remote Similarity	0.6695	NPC82963
Remote Similarity	0.6694	NPC477937
Remote Similarity	0.6667	NPC33742
Remote Similarity	0.6667	NPC164514
Remote Similarity	0.6667	NPC303611
Remote Similarity	0.6667	NPC108606
Remote Similarity	0.6667	NPC226096
Remote Similarity	0.6667	NPC470550
Remote Similarity	0.6667	NPC290515
Remote Similarity	0.6667	NPC283760
Remote Similarity	0.6639	NPC311737
Remote Similarity	0.6639	NPC38458
Remote Similarity	0.6635	NPC258627
Remote Similarity	0.6612	NPC45777
Remote Similarity	0.6612	NPC477061
Remote Similarity	0.6607	NPC474695
Remote Similarity	0.6604	NPC7067
Remote Similarity	0.6602	NPC30445
Remote Similarity	0.66	NPC15839
Remote Similarity	0.6585	NPC471315
Remote Similarity	0.6585	NPC471314
Remote Similarity	0.6583	NPC220698
Remote Similarity	0.6581	NPC276949
Remote Similarity	0.6581	NPC35850
Remote Similarity	0.6574	NPC472258
Remote Similarity	0.6574	NPC293628
Remote Similarity	0.6574	NPC122493
Remote Similarity	0.6574	NPC10781
Remote Similarity	0.6557	NPC273830
Remote Similarity	0.6549	NPC231705
Remote Similarity	0.6542	NPC215351
Remote Similarity	0.6542	NPC20142
Remote Similarity	0.6525	NPC118202
Remote Similarity	0.6525	NPC471318
Remote Similarity	0.6518	NPC150254
Remote Similarity	0.6518	NPC304761
Remote Similarity	0.6518	NPC147000
Remote Similarity	0.6518	NPC226778
Remote Similarity	0.6517	NPC22786
Remote Similarity	0.6509	NPC108800
Remote Similarity	0.65	NPC313449
Remote Similarity	0.6491	NPC142297
Remote Similarity	0.6486	NPC329375
Remote Similarity	0.6486	NPC291610
Remote Similarity	0.6486	NPC327226
Remote Similarity	0.6481	NPC317400
Remote Similarity	0.648	NPC474926
Remote Similarity	0.6471	NPC317254
Remote Similarity	0.6471	NPC101139
Remote Similarity	0.6466	NPC474149
Remote Similarity	0.6465	NPC164449
Remote Similarity	0.6465	NPC184030
Remote Similarity	0.646	NPC67043
Remote Similarity	0.646	NPC143516
Remote Similarity	0.646	NPC473418
Remote Similarity	0.6457	NPC111428
Remote Similarity	0.6449	NPC291070
Remote Similarity	0.6449	NPC246757
Remote Similarity	0.6449	NPC476483
Remote Similarity	0.6446	NPC310467
Remote Similarity	0.6444	NPC113670
Remote Similarity	0.6441	NPC187036
Remote Similarity	0.6436	NPC474088
Remote Similarity	0.6435	NPC77294
Remote Similarity	0.6434	NPC326966
Remote Similarity	0.6429	NPC178681
Remote Similarity	0.6429	NPC178902
Remote Similarity	0.6429	NPC474430
Remote Similarity	0.6422	NPC324569
Remote Similarity	0.6417	NPC147957
Remote Similarity	0.6413	NPC267443
Remote Similarity	0.641	NPC275410
Remote Similarity	0.6406	NPC325651
Remote Similarity	0.6404	NPC130898
Remote Similarity	0.6404	NPC474973
Remote Similarity	0.6404	NPC471447
Remote Similarity	0.6404	NPC246588
Remote Similarity	0.6404	NPC474804
Remote Similarity	0.6404	NPC210849
Remote Similarity	0.6396	NPC228400
Remote Similarity	0.6396	NPC214200
Remote Similarity	0.6379	NPC292758
Remote Similarity	0.6379	NPC65855
Remote Similarity	0.6379	NPC258056
Remote Similarity	0.6378	NPC476950
Remote Similarity	0.6364	NPC169328
Remote Similarity	0.6364	NPC254088
Remote Similarity	0.6364	NPC192209
Remote Similarity	0.6355	NPC473661
Remote Similarity	0.6349	NPC101719
Remote Similarity	0.6349	NPC4974
Remote Similarity	0.6349	NPC47667
Remote Similarity	0.6346	NPC17497
Remote Similarity	0.6346	NPC305602
Remote Similarity	0.6346	NPC198747
Remote Similarity	0.6341	NPC478014
Remote Similarity	0.6341	NPC478015
Remote Similarity	0.6341	NPC80150
Remote Similarity	0.6341	NPC478016
Remote Similarity	0.6337	NPC121478
Remote Similarity	0.6337	NPC73637
Remote Similarity	0.6327	NPC9796
Remote Similarity	0.6321	NPC92689

Drug Structure

NPD2507 OpenBabel08211702172D 23 24 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 -4.3660 0.3660 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 -3.8660 1.2321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8660 -0.5000 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 1.7321 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8660 1.2321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8660 -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 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3660 0.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8660 -2.2321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3660 0.3660 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 -2.2321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -0.5000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.3660 -3.0981 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3660 -1.3660 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3660 -3.0981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3660 -3.0981 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8660 -3.9641 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -3.9641 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 2 4 2 0 0 0 0 2 5 1 0 0 0 0 3 6 2 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 2 0 0 0 0 6 10 1 0 0 0 0 7 11 2 0 0 0 0 8 14 2 0 0 0 0 9 14 1 0 0 0 0 10 15 2 0 0 0 0 11 15 1 0 0 0 0 12 14 1 0 0 0 0 12 17 1 0 0 0 0 13 16 1 0 0 0 0 13 18 1 0 0 0 0 15 17 1 0 0 0 0 16 19 2 3 0 0 0 16 20 1 0 0 0 0 17 19 1 0 0 0 0 18 21 1 0 0 0 0 18 22 1 0 0 0 0 20 23 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DPR000126
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	60511
ChEBI
CAS Number

Drug Properties

Molecular Weight	268.16
ALogP	-0.5575
MLogP	3
XLogP	5.833
HDA	3
HBD	2
Rotatable Bonds	8
TPSA	58.61
RO5 Violation	1