NPASS drugs

Drug Information

Drug ID:	NPD3688
Drug Name:
Molecular Formula:	C19H29NO5
Canonical SMILES:	CCCOC(=O)Cc1ccc(c(c1)OCC)OCC(=O)N(CC)CC
Standard InCHI:	InChI=1S/C19H29NO5/c1-5-11-24-19(22)13-15-9-10-16(17(12-15)23-8-4)25-14-18(21)20(6-2)7-3/h9-10,12H,5-8,11,13-14H2,1-4H3
Standard InCHIKey:	QPUVKSKJCNGSGT-UHFFFAOYSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD3688

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	151
0.1-0.2	988
0.2-0.3	3159
0.3-0.4	8527
0.4-0.5	4257
0.5-0.6	5012
0.6-0.7	8221
0.7-0.8	575
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	0.7838	NPC307006
Intermediate Similarity	0.7838	NPC129889
Intermediate Similarity	0.7801	NPC267064
Intermediate Similarity	0.78	NPC225745
Intermediate Similarity	0.78	NPC28641
Intermediate Similarity	0.78	NPC194359
Intermediate Similarity	0.7793	NPC281020
Intermediate Similarity	0.7762	NPC279379
Intermediate Similarity	0.7744	NPC474858
Intermediate Similarity	0.7727	NPC28326
Intermediate Similarity	0.7724	NPC154275
Intermediate Similarity	0.7714	NPC159916
Intermediate Similarity	0.7697	NPC284409
Intermediate Similarity	0.7688	NPC169742
Intermediate Similarity	0.7677	NPC473090
Intermediate Similarity	0.7667	NPC180647
Intermediate Similarity	0.7655	NPC280767
Intermediate Similarity	0.7647	NPC289690
Intermediate Similarity	0.7647	NPC288452
Intermediate Similarity	0.7619	NPC329992
Intermediate Similarity	0.7616	NPC469808
Intermediate Similarity	0.7607	NPC26353
Intermediate Similarity	0.76	NPC288743
Intermediate Similarity	0.7589	NPC205502
Intermediate Similarity	0.7588	NPC329816
Intermediate Similarity	0.7584	NPC318862
Intermediate Similarity	0.7576	NPC35345
Intermediate Similarity	0.7568	NPC241354
Intermediate Similarity	0.7568	NPC153547
Intermediate Similarity	0.7566	NPC214036
Intermediate Similarity	0.7566	NPC113236
Intermediate Similarity	0.7564	NPC160378
Intermediate Similarity	0.7551	NPC223807
Intermediate Similarity	0.755	NPC37065
Intermediate Similarity	0.7534	NPC473626
Intermediate Similarity	0.7534	NPC173608
Intermediate Similarity	0.7517	NPC285776
Intermediate Similarity	0.7516	NPC472535
Intermediate Similarity	0.7516	NPC474388
Intermediate Similarity	0.7516	NPC474170
Intermediate Similarity	0.75	NPC210674
Intermediate Similarity	0.75	NPC211386
Intermediate Similarity	0.7485	NPC471746
Intermediate Similarity	0.7484	NPC98009
Intermediate Similarity	0.7484	NPC472969
Intermediate Similarity	0.7484	NPC294972
Intermediate Similarity	0.7484	NPC326065
Intermediate Similarity	0.7483	NPC127604
Intermediate Similarity	0.7482	NPC303522
Intermediate Similarity	0.7468	NPC287275
Intermediate Similarity	0.7456	NPC227683
Intermediate Similarity	0.7455	NPC469479
Intermediate Similarity	0.7453	NPC177839
Intermediate Similarity	0.7452	NPC469615
Intermediate Similarity	0.7438	NPC98809
Intermediate Similarity	0.7438	NPC476394
Intermediate Similarity	0.7436	NPC253481
Intermediate Similarity	0.7436	NPC253722
Intermediate Similarity	0.7436	NPC31751
Intermediate Similarity	0.7434	NPC311339
Intermediate Similarity	0.7421	NPC214239
Intermediate Similarity	0.7421	NPC310259
Intermediate Similarity	0.7419	NPC147379
Intermediate Similarity	0.7417	NPC153453
Intermediate Similarity	0.7405	NPC469683
Intermediate Similarity	0.7405	NPC213900
Intermediate Similarity	0.74	NPC307042
Intermediate Similarity	0.74	NPC299010
Intermediate Similarity	0.74	NPC476399
Intermediate Similarity	0.74	NPC79184
Intermediate Similarity	0.7399	NPC473562
Intermediate Similarity	0.7397	NPC21238
Intermediate Similarity	0.7394	NPC158900
Intermediate Similarity	0.7391	NPC473091
Intermediate Similarity	0.7389	NPC27220
Intermediate Similarity	0.7386	NPC72796
Intermediate Similarity	0.7386	NPC137172
Intermediate Similarity	0.7386	NPC44245
Intermediate Similarity	0.7386	NPC145446
Intermediate Similarity	0.7386	NPC139519
Intermediate Similarity	0.7379	NPC177291
Intermediate Similarity	0.7379	NPC194416
Intermediate Similarity	0.7378	NPC34725
Intermediate Similarity	0.7378	NPC241774
Intermediate Similarity	0.7378	NPC122623
Intermediate Similarity	0.7378	NPC276059
Intermediate Similarity	0.7376	NPC322358
Intermediate Similarity	0.7375	NPC117463
Intermediate Similarity	0.7375	NPC299923
Intermediate Similarity	0.7372	NPC138438
Intermediate Similarity	0.7372	NPC908
Intermediate Similarity	0.7368	NPC283823
Intermediate Similarity	0.7368	NPC159418
Intermediate Similarity	0.7365	NPC469505
Intermediate Similarity	0.7358	NPC474446
Intermediate Similarity	0.7358	NPC98356
Intermediate Similarity	0.7351	NPC470392
Intermediate Similarity	0.7349	NPC15764
Intermediate Similarity	0.7347	NPC221798
Intermediate Similarity	0.7346	NPC300329
Intermediate Similarity	0.7343	NPC293424
Intermediate Similarity	0.7342	NPC469978
Intermediate Similarity	0.7338	NPC95366
Intermediate Similarity	0.7338	NPC245552
Intermediate Similarity	0.7338	NPC252107
Intermediate Similarity	0.7338	NPC248505
Intermediate Similarity	0.7333	NPC150809
Intermediate Similarity	0.7333	NPC257277
Intermediate Similarity	0.7329	NPC288238
Intermediate Similarity	0.7321	NPC196091
Intermediate Similarity	0.732	NPC96406
Intermediate Similarity	0.732	NPC196708
Intermediate Similarity	0.7312	NPC24257
Intermediate Similarity	0.7312	NPC153620
Intermediate Similarity	0.731	NPC225245
Intermediate Similarity	0.7308	NPC203351
Intermediate Similarity	0.7305	NPC139876
Intermediate Similarity	0.7303	NPC111888
Intermediate Similarity	0.7301	NPC75695
Intermediate Similarity	0.7296	NPC293201
Intermediate Similarity	0.7294	NPC164608
Intermediate Similarity	0.7292	NPC37858
Intermediate Similarity	0.729	NPC231572
Intermediate Similarity	0.7288	NPC141440
Intermediate Similarity	0.7285	NPC19242
Intermediate Similarity	0.7284	NPC221091
Intermediate Similarity	0.7284	NPC259576
Intermediate Similarity	0.7284	NPC69752
Intermediate Similarity	0.7284	NPC474305
Intermediate Similarity	0.7284	NPC119669
Intermediate Similarity	0.7279	NPC244876
Intermediate Similarity	0.7279	NPC470887
Intermediate Similarity	0.7279	NPC474691
Intermediate Similarity	0.7278	NPC244338
Intermediate Similarity	0.7278	NPC474966
Intermediate Similarity	0.7273	NPC475029
Intermediate Similarity	0.7273	NPC99078
Intermediate Similarity	0.7273	NPC476018
Intermediate Similarity	0.7267	NPC474623
Intermediate Similarity	0.7267	NPC474651
Intermediate Similarity	0.7267	NPC226661
Intermediate Similarity	0.7267	NPC182119
Intermediate Similarity	0.7262	NPC216092
Intermediate Similarity	0.7262	NPC296540
Intermediate Similarity	0.7262	NPC309335
Intermediate Similarity	0.7256	NPC44730
Intermediate Similarity	0.7256	NPC137813
Intermediate Similarity	0.7256	NPC60211
Intermediate Similarity	0.7255	NPC282477
Intermediate Similarity	0.7255	NPC45783
Intermediate Similarity	0.7255	NPC284855
Intermediate Similarity	0.7255	NPC159150
Intermediate Similarity	0.7255	NPC168799
Intermediate Similarity	0.7255	NPC103947
Intermediate Similarity	0.7255	NPC193673
Intermediate Similarity	0.7255	NPC328419
Intermediate Similarity	0.7255	NPC155209
Intermediate Similarity	0.7255	NPC205915
Intermediate Similarity	0.7255	NPC475468
Intermediate Similarity	0.7255	NPC94280
Intermediate Similarity	0.725	NPC9370
Intermediate Similarity	0.725	NPC213482
Intermediate Similarity	0.725	NPC287495
Intermediate Similarity	0.725	NPC471590
Intermediate Similarity	0.7244	NPC475028
Intermediate Similarity	0.7244	NPC475005
Intermediate Similarity	0.7244	NPC233780
Intermediate Similarity	0.7244	NPC207516
Intermediate Similarity	0.7244	NPC476025
Intermediate Similarity	0.7244	NPC474943
Intermediate Similarity	0.7244	NPC325625
Intermediate Similarity	0.7239	NPC270811
Intermediate Similarity	0.7239	NPC201547
Intermediate Similarity	0.7239	NPC471073
Intermediate Similarity	0.7239	NPC259058
Intermediate Similarity	0.7237	NPC198388
Intermediate Similarity	0.7237	NPC469480
Intermediate Similarity	0.7233	NPC70853
Intermediate Similarity	0.7233	NPC9966
Intermediate Similarity	0.7233	NPC18211
Intermediate Similarity	0.723	NPC85565
Intermediate Similarity	0.7229	NPC329640
Intermediate Similarity	0.7226	NPC77955
Intermediate Similarity	0.7226	NPC64230
Intermediate Similarity	0.7226	NPC470707
Intermediate Similarity	0.7226	NPC220923
Intermediate Similarity	0.7226	NPC209229
Intermediate Similarity	0.7226	NPC71638
Intermediate Similarity	0.7225	NPC35680
Intermediate Similarity	0.7222	NPC261548
Intermediate Similarity	0.7222	NPC474306
Intermediate Similarity	0.7222	NPC277460
Intermediate Similarity	0.7222	NPC475848
Intermediate Similarity	0.7219	NPC19948
Intermediate Similarity	0.7215	NPC176586
Intermediate Similarity	0.7215	NPC210354
Intermediate Similarity	0.7215	NPC46180
Intermediate Similarity	0.7212	NPC469888
Intermediate Similarity	0.7212	NPC186507
Intermediate Similarity	0.7211	NPC69403

Drug Structure

NPD3688 OpenBabel08211703112D 25 25 0 0 0 0 0 0 0 0999 V2000 6.0622 1.5000 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 -3.4641 -4.0000 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 5.1962 2.0000 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 -3.0000 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 1.7321 -1.0000 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 4.3301 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 -0.8660 -2.5000 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 0.0000 -1.0000 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 -1.7321 -3.0000 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 -2.5981 -2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 0.5000 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 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 5 11 1 0 0 0 0 6 20 1 0 0 0 0 7 20 1 0 0 0 0 8 23 1 0 0 0 0 9 10 2 0 0 0 0 9 15 1 0 0 0 0 10 16 1 0 0 0 0 11 24 1 0 0 0 0 12 15 2 0 0 0 0 12 17 1 0 0 0 0 13 15 1 0 0 0 0 13 19 1 0 0 0 0 14 18 1 0 0 0 0 14 25 1 0 0 0 0 16 17 2 0 0 0 0 16 25 1 0 0 0 0 17 23 1 0 0 0 0 18 20 1 0 0 0 0 18 21 2 0 0 0 0 19 22 2 0 0 0 0 19 24 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB005204
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	10286834
ChEBI
CAS Number

Drug Properties

Molecular Weight	351.20
ALogP	-0.3681
MLogP	2.89
XLogP	2.822
HDA	4
HBD	0
Rotatable Bonds	17
TPSA	65.07
RO5 Violation	1