NPASS drugs

Drug Information

Drug ID:	NPD2355
Drug Name:
Molecular Formula:	C17H15ClO4
Canonical SMILES:	Clc1ccc(cc1)C(=O)c1ccc(cc1)OC(C(=O)[O-])(C)C
Standard InCHI:	InChI=1S/C17H15ClO4/c1-17(2,16(20)21)22-14-9-5-12(6-10-14)15(19)11-3-7-13(18)8-4-11/h3-10H,1-2H3,(H,20,21)/p-1
Standard InCHIKey:	MQOBSOSZFYZQOK-UHFFFAOYSA-M
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD2355

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	280
0.1-0.2	1381
0.2-0.3	3484
0.3-0.4	7946
0.4-0.5	4993
0.5-0.6	4412
0.6-0.7	7384
0.7-0.8	1007
0.8-0.85	3
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	0.8478	NPC11173
Intermediate Similarity	0.8106	NPC470860
Intermediate Similarity	0.8045	NPC469954
Intermediate Similarity	0.7974	NPC282294
Intermediate Similarity	0.7945	NPC86087
Intermediate Similarity	0.7826	NPC27198
Intermediate Similarity	0.7817	NPC473247
Intermediate Similarity	0.7801	NPC37512
Intermediate Similarity	0.7794	NPC264976
Intermediate Similarity	0.7786	NPC165556
Intermediate Similarity	0.7785	NPC182475
Intermediate Similarity	0.7778	NPC273984
Intermediate Similarity	0.777	NPC473942
Intermediate Similarity	0.7762	NPC282230
Intermediate Similarity	0.7762	NPC183348
Intermediate Similarity	0.7746	NPC2596
Intermediate Similarity	0.7727	NPC23332
Intermediate Similarity	0.7714	NPC107846
Intermediate Similarity	0.7714	NPC89630
Intermediate Similarity	0.7708	NPC196979
Intermediate Similarity	0.7708	NPC15083
Intermediate Similarity	0.7708	NPC470976
Intermediate Similarity	0.7708	NPC470977
Intermediate Similarity	0.7703	NPC284409
Intermediate Similarity	0.7703	NPC103001
Intermediate Similarity	0.7692	NPC170546
Intermediate Similarity	0.7692	NPC473019
Intermediate Similarity	0.7692	NPC66246
Intermediate Similarity	0.7667	NPC474037
Intermediate Similarity	0.766	NPC52035
Intermediate Similarity	0.7655	NPC153453
Intermediate Similarity	0.7652	NPC183648
Intermediate Similarity	0.7639	NPC86774
Intermediate Similarity	0.7639	NPC109778
Intermediate Similarity	0.7639	NPC327457
Intermediate Similarity	0.763	NPC220540
Intermediate Similarity	0.763	NPC51345
Intermediate Similarity	0.7622	NPC2401
Intermediate Similarity	0.7616	NPC28326
Intermediate Similarity	0.7613	NPC477941
Intermediate Similarity	0.7606	NPC237868
Intermediate Similarity	0.76	NPC136095
Intermediate Similarity	0.7597	NPC129650
Intermediate Similarity	0.7591	NPC152159
Intermediate Similarity	0.7591	NPC293424
Intermediate Similarity	0.7589	NPC221798
Intermediate Similarity	0.7576	NPC259554
Intermediate Similarity	0.7571	NPC291189
Intermediate Similarity	0.7571	NPC69403
Intermediate Similarity	0.7571	NPC151237
Intermediate Similarity	0.7568	NPC64230
Intermediate Similarity	0.7568	NPC71638
Intermediate Similarity	0.7566	NPC472840
Intermediate Similarity	0.7556	NPC252004
Intermediate Similarity	0.7551	NPC311339
Intermediate Similarity	0.755	NPC184053
Intermediate Similarity	0.7548	NPC211811
Intermediate Similarity	0.7536	NPC54243
Intermediate Similarity	0.7536	NPC35744
Intermediate Similarity	0.7535	NPC2771
Intermediate Similarity	0.7534	NPC66643
Intermediate Similarity	0.7533	NPC473988
Intermediate Similarity	0.7518	NPC45104
Intermediate Similarity	0.7518	NPC141252
Intermediate Similarity	0.7518	NPC14141
Intermediate Similarity	0.7518	NPC11799
Intermediate Similarity	0.7517	NPC61546
Intermediate Similarity	0.7517	NPC72452
Intermediate Similarity	0.7516	NPC470216
Intermediate Similarity	0.7516	NPC295650
Intermediate Similarity	0.75	NPC66705
Intermediate Similarity	0.75	NPC125887
Intermediate Similarity	0.7483	NPC326065
Intermediate Similarity	0.7483	NPC475236
Intermediate Similarity	0.7467	NPC253616
Intermediate Similarity	0.7464	NPC32298
Intermediate Similarity	0.7452	NPC177839
Intermediate Similarity	0.7451	NPC473090
Intermediate Similarity	0.745	NPC104796
Intermediate Similarity	0.7447	NPC474283
Intermediate Similarity	0.7436	NPC472839
Intermediate Similarity	0.7432	NPC292998
Intermediate Similarity	0.7431	NPC121104
Intermediate Similarity	0.7431	NPC293387
Intermediate Similarity	0.7429	NPC225245
Intermediate Similarity	0.7419	NPC153758
Intermediate Similarity	0.7419	NPC229190
Intermediate Similarity	0.7415	NPC278556
Intermediate Similarity	0.7415	NPC284424
Intermediate Similarity	0.7415	NPC470859
Intermediate Similarity	0.7413	NPC470858
Intermediate Similarity	0.7413	NPC88403
Intermediate Similarity	0.741	NPC61779
Intermediate Similarity	0.7405	NPC189773
Intermediate Similarity	0.7405	NPC474170
Intermediate Similarity	0.7405	NPC98028
Intermediate Similarity	0.7405	NPC472535
Intermediate Similarity	0.7405	NPC474388
Intermediate Similarity	0.74	NPC268081
Intermediate Similarity	0.74	NPC161196
Intermediate Similarity	0.74	NPC254741
Intermediate Similarity	0.7397	NPC66905
Intermediate Similarity	0.7397	NPC30390
Intermediate Similarity	0.7394	NPC474691
Intermediate Similarity	0.7394	NPC93730
Intermediate Similarity	0.7389	NPC474648
Intermediate Similarity	0.7389	NPC164299
Intermediate Similarity	0.7386	NPC136840
Intermediate Similarity	0.7383	NPC125269
Intermediate Similarity	0.7383	NPC95485
Intermediate Similarity	0.7383	NPC89504
Intermediate Similarity	0.7383	NPC88065
Intermediate Similarity	0.7376	NPC314329
Intermediate Similarity	0.7375	NPC471746
Intermediate Similarity	0.7372	NPC117463
Intermediate Similarity	0.7372	NPC471285
Intermediate Similarity	0.7372	NPC472918
Intermediate Similarity	0.7372	NPC294972
Intermediate Similarity	0.7372	NPC299923
Intermediate Similarity	0.7368	NPC11566
Intermediate Similarity	0.7368	NPC473209
Intermediate Similarity	0.7365	NPC287533
Intermediate Similarity	0.7365	NPC473655
Intermediate Similarity	0.7365	NPC101294
Intermediate Similarity	0.7365	NPC66158
Intermediate Similarity	0.7361	NPC154275
Intermediate Similarity	0.7361	NPC177925
Intermediate Similarity	0.7357	NPC230951
Intermediate Similarity	0.7357	NPC246214
Intermediate Similarity	0.7355	NPC71210
Intermediate Similarity	0.7355	NPC469953
Intermediate Similarity	0.7355	NPC291153
Intermediate Similarity	0.7355	NPC171656
Intermediate Similarity	0.7351	NPC265181
Intermediate Similarity	0.7351	NPC254841
Intermediate Similarity	0.7351	NPC157855
Intermediate Similarity	0.7348	NPC1065
Intermediate Similarity	0.7347	NPC125153
Intermediate Similarity	0.7347	NPC104854
Intermediate Similarity	0.7347	NPC301717
Intermediate Similarity	0.7346	NPC15764
Intermediate Similarity	0.7343	NPC30216
Intermediate Similarity	0.7342	NPC267117
Intermediate Similarity	0.7338	NPC311091
Intermediate Similarity	0.7338	NPC471520
Intermediate Similarity	0.7338	NPC471033
Intermediate Similarity	0.7333	NPC233238
Intermediate Similarity	0.7333	NPC163029
Intermediate Similarity	0.7333	NPC57879
Intermediate Similarity	0.7333	NPC77955
Intermediate Similarity	0.7333	NPC99854
Intermediate Similarity	0.7329	NPC211120
Intermediate Similarity	0.7329	NPC238309
Intermediate Similarity	0.7325	NPC183236
Intermediate Similarity	0.7324	NPC90577
Intermediate Similarity	0.732	NPC230285
Intermediate Similarity	0.732	NPC146679
Intermediate Similarity	0.732	NPC184536
Intermediate Similarity	0.732	NPC281207
Intermediate Similarity	0.732	NPC269652
Intermediate Similarity	0.732	NPC235239
Intermediate Similarity	0.732	NPC103342
Intermediate Similarity	0.732	NPC103904
Intermediate Similarity	0.732	NPC171094
Intermediate Similarity	0.732	NPC59951
Intermediate Similarity	0.7319	NPC19290
Intermediate Similarity	0.7308	NPC153620
Intermediate Similarity	0.7308	NPC310259
Intermediate Similarity	0.7308	NPC24257
Intermediate Similarity	0.7303	NPC124269
Intermediate Similarity	0.7303	NPC17848
Intermediate Similarity	0.7303	NPC36414
Intermediate Similarity	0.7303	NPC276905
Intermediate Similarity	0.7301	NPC139876
Intermediate Similarity	0.7297	NPC112192
Intermediate Similarity	0.7297	NPC164236
Intermediate Similarity	0.7297	NPC189106
Intermediate Similarity	0.7297	NPC128348
Intermediate Similarity	0.7297	NPC66384
Intermediate Similarity	0.7297	NPC309717
Intermediate Similarity	0.7296	NPC471229
Intermediate Similarity	0.7292	NPC473626
Intermediate Similarity	0.729	NPC472836
Intermediate Similarity	0.7285	NPC186647
Intermediate Similarity	0.7279	NPC2989
Intermediate Similarity	0.7279	NPC247779
Intermediate Similarity	0.7278	NPC277032
Intermediate Similarity	0.7273	NPC205006
Intermediate Similarity	0.7273	NPC64908
Intermediate Similarity	0.7273	NPC90582
Intermediate Similarity	0.7273	NPC310128
Intermediate Similarity	0.7273	NPC27220
Intermediate Similarity	0.7273	NPC24075
Intermediate Similarity	0.7273	NPC156590
Intermediate Similarity	0.7273	NPC103362
Intermediate Similarity	0.7273	NPC147688
Intermediate Similarity	0.7273	NPC118840
Intermediate Similarity	0.7273	NPC262094
Intermediate Similarity	0.7267	NPC3273
Intermediate Similarity	0.7267	NPC34725

Drug Structure

NPD2355 OpenBabel08211702172D 22 23 0 0 0 0 0 0 0 0999 V2000 -0.1340 1.5000 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 -3.4641 -0.0000 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 -1.7321 -0.0000 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 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 -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 -0.0000 -1.0000 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 -1.7321 -1.0000 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 0.0000 0.0000 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 1.8660 1.5000 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 -6.0622 0.5000 0.0000 Cl 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 2.3660 2.3660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3660 0.6340 0.0000 O 0 5 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 17 1 0 0 0 0 2 17 1 0 0 0 0 3 7 1 0 0 0 0 3 11 2 0 0 0 0 4 8 2 0 0 0 0 4 11 1 0 0 0 0 5 9 1 0 0 0 0 5 12 2 0 0 0 0 6 10 2 0 0 0 0 6 12 1 0 0 0 0 7 13 2 0 0 0 0 8 13 1 0 0 0 0 9 14 2 0 0 0 0 10 14 1 0 0 0 0 11 15 1 0 0 0 0 12 15 1 0 0 0 0 13 18 1 0 0 0 0 14 22 1 0 0 0 0 15 19 2 0 0 0 0 16 17 1 0 0 0 0 16 20 2 0 0 0 0 16 21 1 0 0 0 0 17 22 1 0 0 0 0 M CHG 1 21 -1 M END $$$$

External Identifiers

TTD	DNCL002936
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	11350701
ChEBI
CAS Number

Drug Properties

Molecular Weight	317.06
ALogP	0.0029
MLogP	2.78
XLogP	3.6
HDA	3
HBD	0
Rotatable Bonds	9
TPSA	66.43
RO5 Violation	0