NPASS drugs

Drug Information

Drug ID:	NPD3451
Drug Name:
Molecular Formula:	C19H21NO4
Canonical SMILES:	CC(c1ccc(cc1)C(=O)NCCOc1ccc(cc1)C(=O)O)C
Standard InCHI:	InChI=1S/C19H21NO4/c1-13(2)14-3-5-15(6-4-14)18(21)20-11-12-24-17-9-7-16(8-10-17)19(22)23/h3-10,13H,11-12H2,1-2H3,(H,20,21)(H,22,23)
Standard InCHIKey:	ODLDHXPJRGNTPC-UHFFFAOYSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD3451

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	148
0.1-0.2	830
0.2-0.3	2624
0.3-0.4	7266
0.4-0.5	5161
0.5-0.6	6585
0.6-0.7	8143
0.7-0.8	131
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	0.8333	NPC235194
Intermediate Similarity	0.8187	NPC17760
Intermediate Similarity	0.7949	NPC266425
Intermediate Similarity	0.775	NPC238412
Intermediate Similarity	0.7692	NPC2596
Intermediate Similarity	0.7556	NPC309692
Intermediate Similarity	0.7554	NPC283207
Intermediate Similarity	0.7554	NPC469437
Intermediate Similarity	0.7548	NPC221798
Intermediate Similarity	0.7514	NPC99723
Intermediate Similarity	0.7513	NPC257266
Intermediate Similarity	0.75	NPC214239
Intermediate Similarity	0.7474	NPC257728
Intermediate Similarity	0.7452	NPC475236
Intermediate Similarity	0.7452	NPC218323
Intermediate Similarity	0.7436	NPC153365
Intermediate Similarity	0.7419	NPC69403
Intermediate Similarity	0.7419	NPC291189
Intermediate Similarity	0.7407	NPC196708
Intermediate Similarity	0.7371	NPC158900
Intermediate Similarity	0.7337	NPC315542
Intermediate Similarity	0.7284	NPC132308
Intermediate Similarity	0.7277	NPC83019
Intermediate Similarity	0.7268	NPC327005
Intermediate Similarity	0.7267	NPC327457
Intermediate Similarity	0.7267	NPC86774
Intermediate Similarity	0.7251	NPC66991
Intermediate Similarity	0.7238	NPC129578
Intermediate Similarity	0.7225	NPC204580
Intermediate Similarity	0.7225	NPC140133
Intermediate Similarity	0.7222	NPC470392
Intermediate Similarity	0.7219	NPC473090
Intermediate Similarity	0.7212	NPC471316
Intermediate Similarity	0.7202	NPC184053
Intermediate Similarity	0.7193	NPC286038
Intermediate Similarity	0.7188	NPC121104
Intermediate Similarity	0.7186	NPC124269
Intermediate Similarity	0.7186	NPC204546
Intermediate Similarity	0.7178	NPC169766
Intermediate Similarity	0.7175	NPC135006
Intermediate Similarity	0.7174	NPC121400
Intermediate Similarity	0.7174	NPC329816
Intermediate Similarity	0.717	NPC49938
Intermediate Similarity	0.7169	NPC259800
Intermediate Similarity	0.7169	NPC318984
Intermediate Similarity	0.7169	NPC318028
Intermediate Similarity	0.7169	NPC282087
Intermediate Similarity	0.7169	NPC328137
Intermediate Similarity	0.7169	NPC241086
Intermediate Similarity	0.7169	NPC317741
Intermediate Similarity	0.7161	NPC61779
Intermediate Similarity	0.716	NPC109778
Intermediate Similarity	0.7152	NPC106606
Intermediate Similarity	0.7151	NPC35345
Intermediate Similarity	0.7151	NPC66490
Intermediate Similarity	0.7143	NPC319320
Intermediate Similarity	0.7143	NPC287757
Intermediate Similarity	0.7143	NPC227683
Intermediate Similarity	0.7143	NPC2401
Intermediate Similarity	0.7135	NPC324081
Intermediate Similarity	0.7127	NPC73280
Intermediate Similarity	0.7126	NPC188879
Intermediate Similarity	0.7125	NPC110211
Intermediate Similarity	0.7125	NPC204579
Intermediate Similarity	0.7118	NPC202981
Intermediate Similarity	0.7101	NPC76445
Intermediate Similarity	0.7101	NPC129853
Intermediate Similarity	0.7101	NPC284550
Intermediate Similarity	0.7097	NPC473562
Intermediate Similarity	0.7093	NPC99454
Intermediate Similarity	0.7093	NPC299011
Intermediate Similarity	0.7093	NPC130176
Intermediate Similarity	0.7086	NPC48671
Intermediate Similarity	0.7085	NPC46990
Intermediate Similarity	0.7083	NPC473988
Intermediate Similarity	0.7081	NPC37512
Intermediate Similarity	0.7076	NPC471305
Intermediate Similarity	0.7076	NPC260152
Intermediate Similarity	0.7073	NPC66384
Intermediate Similarity	0.7073	NPC128348
Intermediate Similarity	0.7073	NPC164236
Intermediate Similarity	0.7073	NPC189106
Intermediate Similarity	0.7073	NPC309717
Intermediate Similarity	0.7073	NPC112192
Intermediate Similarity	0.7069	NPC291049
Intermediate Similarity	0.7069	NPC119669
Intermediate Similarity	0.7069	NPC233267
Intermediate Similarity	0.7068	NPC94499
Intermediate Similarity	0.7066	NPC240593
Intermediate Similarity	0.7066	NPC160747
Intermediate Similarity	0.7066	NPC326860
Intermediate Similarity	0.7066	NPC197239
Intermediate Similarity	0.7066	NPC24394
Intermediate Similarity	0.7052	NPC472969
Intermediate Similarity	0.7051	NPC264976
Intermediate Similarity	0.705	NPC197125
Intermediate Similarity	0.7048	NPC307682
Intermediate Similarity	0.7047	NPC281629
Intermediate Similarity	0.7045	NPC273483
Intermediate Similarity	0.7041	NPC326065
Intermediate Similarity	0.7041	NPC51181
Intermediate Similarity	0.7041	NPC261234
Intermediate Similarity	0.7039	NPC153631
Intermediate Similarity	0.7037	NPC283079
Intermediate Similarity	0.7037	NPC124626
Intermediate Similarity	0.7037	NPC329790
Intermediate Similarity	0.7037	NPC162694
Intermediate Similarity	0.7035	NPC291153
Intermediate Similarity	0.7035	NPC469953
Intermediate Similarity	0.7035	NPC311144
Intermediate Similarity	0.7035	NPC473015
Intermediate Similarity	0.7035	NPC271288
Intermediate Similarity	0.7035	NPC134621
Intermediate Similarity	0.7035	NPC184649
Intermediate Similarity	0.7035	NPC473013
Intermediate Similarity	0.7035	NPC303185
Intermediate Similarity	0.7031	NPC469816
Intermediate Similarity	0.7031	NPC469815
Intermediate Similarity	0.703	NPC473360
Intermediate Similarity	0.703	NPC470441
Intermediate Similarity	0.7024	NPC62735
Intermediate Similarity	0.7012	NPC104854
Intermediate Similarity	0.7011	NPC476394
Intermediate Similarity	0.7011	NPC98809
Intermediate Similarity	0.7011	NPC329992
Intermediate Similarity	0.7011	NPC105415
Intermediate Similarity	0.7011	NPC39195
Intermediate Similarity	0.7	NPC473502
Intermediate Similarity	0.7	NPC89630
Intermediate Similarity	0.7	NPC184219
Intermediate Similarity	0.7	NPC110228
Intermediate Similarity	0.7	NPC188243
Intermediate Similarity	0.7	NPC6407
Remote Similarity	0.6994	NPC237208
Remote Similarity	0.6994	NPC470322
Remote Similarity	0.6994	NPC477955
Remote Similarity	0.6994	NPC225173
Remote Similarity	0.6994	NPC238309
Remote Similarity	0.6994	NPC194979
Remote Similarity	0.6994	NPC25844
Remote Similarity	0.6994	NPC163846
Remote Similarity	0.6994	NPC154217
Remote Similarity	0.6994	NPC196114
Remote Similarity	0.6989	NPC148945
Remote Similarity	0.6989	NPC267091
Remote Similarity	0.6989	NPC204561
Remote Similarity	0.6989	NPC133856
Remote Similarity	0.6989	NPC317715
Remote Similarity	0.6989	NPC209142
Remote Similarity	0.6989	NPC316960
Remote Similarity	0.6989	NPC78835
Remote Similarity	0.6989	NPC295650
Remote Similarity	0.6989	NPC312549
Remote Similarity	0.6989	NPC309512
Remote Similarity	0.6988	NPC27643
Remote Similarity	0.6988	NPC311339
Remote Similarity	0.6987	NPC94298
Remote Similarity	0.6987	NPC27633
Remote Similarity	0.6982	NPC99333
Remote Similarity	0.6982	NPC188947
Remote Similarity	0.6982	NPC472368
Remote Similarity	0.6982	NPC118813
Remote Similarity	0.6982	NPC280284
Remote Similarity	0.6979	NPC471825
Remote Similarity	0.6977	NPC169591
Remote Similarity	0.6977	NPC39329
Remote Similarity	0.6977	NPC149026
Remote Similarity	0.6977	NPC87609
Remote Similarity	0.6977	NPC81697
Remote Similarity	0.6977	NPC68104
Remote Similarity	0.6977	NPC188632
Remote Similarity	0.6977	NPC66404
Remote Similarity	0.6977	NPC95123
Remote Similarity	0.6977	NPC278249
Remote Similarity	0.6977	NPC125894
Remote Similarity	0.6977	NPC94794
Remote Similarity	0.6977	NPC143896
Remote Similarity	0.6977	NPC113770
Remote Similarity	0.6977	NPC196459
Remote Similarity	0.6977	NPC112791
Remote Similarity	0.6977	NPC150408
Remote Similarity	0.6977	NPC175504
Remote Similarity	0.6977	NPC91560
Remote Similarity	0.6977	NPC107177
Remote Similarity	0.6977	NPC85162
Remote Similarity	0.6977	NPC77794
Remote Similarity	0.6977	NPC223812
Remote Similarity	0.6977	NPC164980
Remote Similarity	0.6977	NPC75049
Remote Similarity	0.6977	NPC221432
Remote Similarity	0.6977	NPC257097
Remote Similarity	0.6977	NPC310130
Remote Similarity	0.6977	NPC470296
Remote Similarity	0.6976	NPC284236
Remote Similarity	0.6976	NPC316368
Remote Similarity	0.6971	NPC19238
Remote Similarity	0.6971	NPC104236
Remote Similarity	0.6971	NPC164205
Remote Similarity	0.6971	NPC474052
Remote Similarity	0.6971	NPC473091

Drug Structure

NPD3451 OpenBabel08211703112D 26 27 0 0 0 0 0 0 0 0999 V2000 -7.7942 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9282 -1.0000 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 -0.0000 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 -4.3301 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 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 -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 -6.9282 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 0.5000 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 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 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 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 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -2.5000 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 -1.7321 2.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 2 13 1 0 0 0 0 3 5 1 0 0 0 0 3 14 2 0 0 0 0 4 6 2 0 0 0 0 4 14 1 0 0 0 0 5 15 2 0 0 0 0 6 15 1 0 0 0 0 7 9 1 0 0 0 0 7 16 2 0 0 0 0 8 10 2 0 0 0 0 8 16 1 0 0 0 0 9 17 2 0 0 0 0 10 17 1 0 0 0 0 11 12 1 0 0 0 0 11 20 1 0 0 0 0 12 24 1 0 0 0 0 13 14 1 0 0 0 0 15 18 1 0 0 0 0 16 19 1 0 0 0 0 17 24 1 0 0 0 0 18 20 1 0 0 0 0 18 21 2 0 0 0 0 19 22 1 0 0 0 0 19 23 2 0 0 0 0 20 25 1 0 0 0 0 22 26 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB014197
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	3081027
ChEBI
CAS Number

Drug Properties

Molecular Weight	327.15
ALogP	-0.4326
MLogP	3
XLogP	5.235
HDA	4
HBD	2
Rotatable Bonds	11
TPSA	75.63
RO5 Violation	1