NPASS drugs

Drug Information

Drug ID:	NPD3262
Drug Name:	Difenpiramide
Molecular Formula:	C19H16N2O
Canonical SMILES:	OC(=Nc1ccccn1)Cc1ccc(cc1)c1ccccc1
Standard InCHI:	InChI=1S/C19H16N2O/c22-19(21-18-8-4-5-13-20-18)14-15-9-11-17(12-10-15)16-6-2-1-3-7-16/h1-13H,14H2,(H,20,21,22)
Standard InCHIKey:	PWHROYKAGRUWDQ-UHFFFAOYSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD3262

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	316
0.1-0.2	2191
0.2-0.3	10560
0.3-0.4	12259
0.4-0.5	3112
0.5-0.6	1483
0.6-0.7	857
0.7-0.8	110
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	0.8125	NPC471313
Intermediate Similarity	0.8125	NPC471311
Intermediate Similarity	0.7872	NPC91958
Intermediate Similarity	0.7785	NPC324611
Intermediate Similarity	0.7683	NPC97367
Intermediate Similarity	0.7667	NPC101165
Intermediate Similarity	0.7654	NPC129721
Intermediate Similarity	0.7647	NPC314102
Intermediate Similarity	0.7647	NPC471312
Intermediate Similarity	0.7647	NPC251722
Intermediate Similarity	0.7622	NPC59779
Intermediate Similarity	0.7622	NPC124542
Intermediate Similarity	0.7622	NPC471177
Intermediate Similarity	0.7622	NPC143603
Intermediate Similarity	0.7603	NPC290094
Intermediate Similarity	0.7552	NPC240136
Intermediate Similarity	0.7552	NPC297486
Intermediate Similarity	0.7552	NPC471402
Intermediate Similarity	0.755	NPC471322
Intermediate Similarity	0.755	NPC256893
Intermediate Similarity	0.753	NPC471178
Intermediate Similarity	0.7485	NPC98187
Intermediate Similarity	0.7483	NPC69914
Intermediate Similarity	0.7483	NPC315320
Intermediate Similarity	0.7469	NPC469763
Intermediate Similarity	0.7469	NPC469760
Intermediate Similarity	0.7469	NPC469786
Intermediate Similarity	0.7469	NPC73952
Intermediate Similarity	0.7469	NPC25008
Intermediate Similarity	0.7469	NPC259644
Intermediate Similarity	0.7469	NPC469765
Intermediate Similarity	0.745	NPC202957
Intermediate Similarity	0.745	NPC169625
Intermediate Similarity	0.744	NPC63751
Intermediate Similarity	0.7432	NPC476322
Intermediate Similarity	0.7427	NPC150048
Intermediate Similarity	0.7427	NPC203754
Intermediate Similarity	0.7423	NPC70922
Intermediate Similarity	0.7423	NPC211572
Intermediate Similarity	0.7423	NPC80597
Intermediate Similarity	0.7423	NPC75540
Intermediate Similarity	0.7423	NPC212376
Intermediate Similarity	0.7417	NPC476131
Intermediate Similarity	0.74	NPC212125
Intermediate Similarity	0.7378	NPC469785
Intermediate Similarity	0.7365	NPC473057
Intermediate Similarity	0.7351	NPC89490
Intermediate Similarity	0.7333	NPC469762
Intermediate Similarity	0.7321	NPC477975
Intermediate Similarity	0.7303	NPC475105
Intermediate Similarity	0.7303	NPC475090
Intermediate Similarity	0.7303	NPC329896
Intermediate Similarity	0.7297	NPC329825
Intermediate Similarity	0.7292	NPC84268
Intermediate Similarity	0.7285	NPC306397
Intermediate Similarity	0.7273	NPC322488
Intermediate Similarity	0.7267	NPC317054
Intermediate Similarity	0.7262	NPC311276
Intermediate Similarity	0.7261	NPC169433
Intermediate Similarity	0.7255	NPC282398
Intermediate Similarity	0.725	NPC471323
Intermediate Similarity	0.7248	NPC46358
Intermediate Similarity	0.7246	NPC131718
Intermediate Similarity	0.7222	NPC477974
Intermediate Similarity	0.7205	NPC314372
Intermediate Similarity	0.7186	NPC230869
Intermediate Similarity	0.7184	NPC59269
Intermediate Similarity	0.7184	NPC151939
Intermediate Similarity	0.7183	NPC27802
Intermediate Similarity	0.7176	NPC49954
Intermediate Similarity	0.7176	NPC474561
Intermediate Similarity	0.7171	NPC165370
Intermediate Similarity	0.7167	NPC95783
Intermediate Similarity	0.7152	NPC146373
Intermediate Similarity	0.7152	NPC245244
Intermediate Similarity	0.7152	NPC166424
Intermediate Similarity	0.7151	NPC254762
Intermediate Similarity	0.7143	NPC279918
Intermediate Similarity	0.7135	NPC15102
Intermediate Similarity	0.7135	NPC201700
Intermediate Similarity	0.7134	NPC29702
Intermediate Similarity	0.7117	NPC470111
Intermediate Similarity	0.7114	NPC48564
Intermediate Similarity	0.7114	NPC265605
Intermediate Similarity	0.7114	NPC182570
Intermediate Similarity	0.7111	NPC472289
Intermediate Similarity	0.711	NPC313791
Intermediate Similarity	0.711	NPC208060
Intermediate Similarity	0.7107	NPC32002
Intermediate Similarity	0.7107	NPC316811
Intermediate Similarity	0.7107	NPC315348
Intermediate Similarity	0.7102	NPC471997
Intermediate Similarity	0.7101	NPC282231
Intermediate Similarity	0.7093	NPC164664
Intermediate Similarity	0.7083	NPC135141
Intermediate Similarity	0.7083	NPC92796
Intermediate Similarity	0.7081	NPC190296
Intermediate Similarity	0.7076	NPC160105
Intermediate Similarity	0.7059	NPC102423
Intermediate Similarity	0.7059	NPC194640
Intermediate Similarity	0.7059	NPC278451
Intermediate Similarity	0.7047	NPC471603
Intermediate Similarity	0.7045	NPC248462
Intermediate Similarity	0.703	NPC105818
Intermediate Similarity	0.703	NPC24678
Intermediate Similarity	0.703	NPC40070
Intermediate Similarity	0.7022	NPC48938
Intermediate Similarity	0.7011	NPC477976
Intermediate Similarity	0.7006	NPC300688
Intermediate Similarity	0.7	NPC71079
Intermediate Similarity	0.7	NPC225018
Intermediate Similarity	0.7	NPC470203
Remote Similarity	0.6995	NPC324149
Remote Similarity	0.6994	NPC194411
Remote Similarity	0.6994	NPC86288
Remote Similarity	0.6994	NPC159856
Remote Similarity	0.6988	NPC470233
Remote Similarity	0.6981	NPC150259
Remote Similarity	0.6977	NPC108469
Remote Similarity	0.6977	NPC54988
Remote Similarity	0.6974	NPC27740
Remote Similarity	0.6972	NPC76540
Remote Similarity	0.6971	NPC469938
Remote Similarity	0.6971	NPC139763
Remote Similarity	0.6966	NPC477891
Remote Similarity	0.6964	NPC51054
Remote Similarity	0.6959	NPC478182
Remote Similarity	0.6959	NPC40779
Remote Similarity	0.6959	NPC474217
Remote Similarity	0.6946	NPC325903
Remote Similarity	0.6941	NPC44773
Remote Similarity	0.6941	NPC215584
Remote Similarity	0.6941	NPC470204
Remote Similarity	0.6936	NPC317430
Remote Similarity	0.6914	NPC314603
Remote Similarity	0.6913	NPC162689
Remote Similarity	0.6913	NPC54102
Remote Similarity	0.6897	NPC473764
Remote Similarity	0.6897	NPC314940
Remote Similarity	0.6893	NPC248454
Remote Similarity	0.6882	NPC56765
Remote Similarity	0.6882	NPC293487
Remote Similarity	0.6881	NPC103687
Remote Similarity	0.6881	NPC132631
Remote Similarity	0.6879	NPC127730
Remote Similarity	0.6879	NPC49217
Remote Similarity	0.6879	NPC278366
Remote Similarity	0.6875	NPC37423
Remote Similarity	0.6875	NPC275305
Remote Similarity	0.6872	NPC144114
Remote Similarity	0.6866	NPC130570
Remote Similarity	0.686	NPC476446
Remote Similarity	0.686	NPC469813
Remote Similarity	0.686	NPC78375
Remote Similarity	0.6857	NPC158129
Remote Similarity	0.6857	NPC476686
Remote Similarity	0.6857	NPC89562
Remote Similarity	0.6857	NPC476688
Remote Similarity	0.6857	NPC105758
Remote Similarity	0.6854	NPC213468
Remote Similarity	0.6852	NPC469784
Remote Similarity	0.6852	NPC469780
Remote Similarity	0.6852	NPC469768
Remote Similarity	0.6852	NPC469767
Remote Similarity	0.6852	NPC469783
Remote Similarity	0.6852	NPC469761
Remote Similarity	0.6852	NPC469779
Remote Similarity	0.6851	NPC188387
Remote Similarity	0.6851	NPC163421
Remote Similarity	0.6851	NPC62510
Remote Similarity	0.6849	NPC235843
Remote Similarity	0.6848	NPC143872
Remote Similarity	0.6848	NPC288838
Remote Similarity	0.6848	NPC63545
Remote Similarity	0.6845	NPC138842
Remote Similarity	0.6842	NPC122141
Remote Similarity	0.6839	NPC278874
Remote Similarity	0.6826	NPC53947
Remote Similarity	0.6821	NPC85918
Remote Similarity	0.6816	NPC271792
Remote Similarity	0.6813	NPC94752
Remote Similarity	0.6813	NPC328029
Remote Similarity	0.6813	NPC96102
Remote Similarity	0.6811	NPC473342
Remote Similarity	0.6811	NPC99666
Remote Similarity	0.6811	NPC477167
Remote Similarity	0.681	NPC469766
Remote Similarity	0.6809	NPC474916
Remote Similarity	0.6807	NPC201380
Remote Similarity	0.6807	NPC179787
Remote Similarity	0.6807	NPC471957
Remote Similarity	0.6807	NPC469811
Remote Similarity	0.6798	NPC68354
Remote Similarity	0.6798	NPC64436
Remote Similarity	0.679	NPC73767
Remote Similarity	0.679	NPC104483
Remote Similarity	0.6782	NPC478183
Remote Similarity	0.678	NPC116622
Remote Similarity	0.6774	NPC329541
Remote Similarity	0.677	NPC105127

Drug Structure

NPD3262 OpenBabel08211703112D 23 25 0 0 0 0 0 0 0 0999 V2000 -6.9282 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9282 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 -3.5000 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 1.7321 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 -1.5000 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 0.8660 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 -3.4641 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -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 0.8660 -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 -2.5981 -0.5000 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 -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 -1.7321 1.0000 0.0000 C 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 N 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 -2.5981 2.5000 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 6 1 0 0 0 0 3 7 2 0 0 0 0 4 5 2 0 0 0 0 4 8 1 0 0 0 0 5 13 1 0 0 0 0 6 16 2 0 0 0 0 7 16 1 0 0 0 0 8 18 2 0 0 0 0 9 11 1 0 0 0 0 9 15 2 0 0 0 0 10 12 2 0 0 0 0 10 15 1 0 0 0 0 11 17 2 0 0 0 0 12 17 1 0 0 0 0 13 20 2 0 0 0 0 14 15 1 0 0 0 0 14 19 1 0 0 0 0 16 17 1 0 0 0 0 18 20 1 0 0 0 0 18 21 1 0 0 0 0 19 21 2 3 0 0 0 19 22 1 0 0 0 0 22 23 1 0 0 0 0 M END $$$$

External Identifiers

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

Drug Properties

Molecular Weight	288.13
ALogP	-0.0468
MLogP	3.22
XLogP	7.8
HDA	3
HBD	1
Rotatable Bonds	5
TPSA	45.48
RO5 Violation	1