NPASS drugs

Drug Information

Drug ID:	NPD6336
Drug Name:	CGP-13774
Molecular Formula:	C25H32ClFO6
Canonical SMILES:	CCC(=O)O[C@@]1([C@H](C)C[C@@H]2[C@]1(C)C[C@H](O)[C@]1([C@H]2C[C@@H](C2=CC(=O)C=C[C@]12C)F)Cl)C(=O)OC
Standard InCHI:	InChI=1S/C25H32ClFO6/c1-6-20(30)33-25(21(31)32-5)13(2)9-15-16-11-18(27)17-10-14(28)7-8-22(17,3)24(16,26)19(29)12-23(15,25)4/h7-8,10,13,15-16,18-19,29H,6,9,11-12H2,1-5H3/t13-,15+,16+,18+,19+,22+,23+,24+,25+/m1/s1
Standard InCHIKey:	XHUSUTDNSIBJDW-CENSZEJFSA-N
Max Developmental Stage:	Discontinued
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD6336

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	183
0.1-0.2	1066
0.2-0.3	3433
0.3-0.4	6613
0.4-0.5	9350
0.5-0.6	5084
0.6-0.7	4263
0.7-0.8	876
0.8-0.85	19
0.85-0.9	3
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
High Similarity	0.8534	NPC2766
High Similarity	0.8527	NPC245017
High Similarity	0.8516	NPC296617
Intermediate Similarity	0.8409	NPC473396
Intermediate Similarity	0.8385	NPC130447
Intermediate Similarity	0.8362	NPC44063
Intermediate Similarity	0.8264	NPC270958
Intermediate Similarity	0.8231	NPC198361
Intermediate Similarity	0.8167	NPC71348
Intermediate Similarity	0.816	NPC313528
Intermediate Similarity	0.8151	NPC197428
Intermediate Similarity	0.813	NPC118638
Intermediate Similarity	0.812	NPC473233
Intermediate Similarity	0.8099	NPC194100
Intermediate Similarity	0.8099	NPC202889
Intermediate Similarity	0.8083	NPC214797
Intermediate Similarity	0.8083	NPC231589
Intermediate Similarity	0.8083	NPC118860
Intermediate Similarity	0.8034	NPC29705
Intermediate Similarity	0.8017	NPC22388
Intermediate Similarity	0.8017	NPC170487
Intermediate Similarity	0.8	NPC235077
Intermediate Similarity	0.7983	NPC94529
Intermediate Similarity	0.7951	NPC962
Intermediate Similarity	0.7951	NPC250109
Intermediate Similarity	0.7917	NPC241927
Intermediate Similarity	0.7917	NPC258543
Intermediate Similarity	0.7891	NPC473255
Intermediate Similarity	0.7881	NPC235889
Intermediate Similarity	0.7869	NPC234042
Intermediate Similarity	0.7869	NPC152117
Intermediate Similarity	0.7869	NPC280782
Intermediate Similarity	0.7857	NPC109973
Intermediate Similarity	0.7845	NPC144956
Intermediate Similarity	0.7823	NPC190286
Intermediate Similarity	0.7823	NPC49492
Intermediate Similarity	0.7823	NPC266728
Intermediate Similarity	0.7815	NPC96377
Intermediate Similarity	0.7815	NPC181265
Intermediate Similarity	0.7815	NPC231530
Intermediate Similarity	0.7815	NPC196528
Intermediate Similarity	0.7815	NPC278628
Intermediate Similarity	0.7797	NPC140723
Intermediate Similarity	0.7778	NPC473203
Intermediate Similarity	0.7778	NPC475041
Intermediate Similarity	0.7769	NPC473265
Intermediate Similarity	0.7769	NPC473253
Intermediate Similarity	0.7769	NPC470882
Intermediate Similarity	0.7769	NPC304495
Intermediate Similarity	0.7769	NPC156797
Intermediate Similarity	0.776	NPC471854
Intermediate Similarity	0.7759	NPC477854
Intermediate Similarity	0.7759	NPC114274
Intermediate Similarity	0.775	NPC3316
Intermediate Similarity	0.775	NPC144854
Intermediate Similarity	0.7742	NPC473798
Intermediate Similarity	0.7742	NPC471398
Intermediate Similarity	0.7734	NPC222688
Intermediate Similarity	0.7731	NPC255309
Intermediate Similarity	0.7717	NPC79579
Intermediate Similarity	0.7705	NPC5284
Intermediate Similarity	0.7698	NPC153440
Intermediate Similarity	0.7698	NPC311554
Intermediate Similarity	0.7698	NPC257457
Intermediate Similarity	0.7692	NPC472972
Intermediate Similarity	0.7692	NPC470973
Intermediate Similarity	0.7686	NPC154608
Intermediate Similarity	0.7686	NPC470269
Intermediate Similarity	0.7686	NPC192813
Intermediate Similarity	0.7686	NPC277017
Intermediate Similarity	0.768	NPC96312
Intermediate Similarity	0.768	NPC328374
Intermediate Similarity	0.768	NPC134869
Intermediate Similarity	0.768	NPC298278
Intermediate Similarity	0.768	NPC148458
Intermediate Similarity	0.768	NPC235539
Intermediate Similarity	0.768	NPC40632
Intermediate Similarity	0.768	NPC152199
Intermediate Similarity	0.768	NPC251236
Intermediate Similarity	0.7674	NPC473979
Intermediate Similarity	0.7672	NPC18509
Intermediate Similarity	0.7672	NPC108078
Intermediate Similarity	0.7669	NPC471855
Intermediate Similarity	0.7667	NPC475571
Intermediate Similarity	0.7661	NPC255017
Intermediate Similarity	0.7661	NPC317210
Intermediate Similarity	0.7661	NPC472926
Intermediate Similarity	0.7661	NPC52634
Intermediate Similarity	0.7656	NPC46570
Intermediate Similarity	0.7652	NPC470880
Intermediate Similarity	0.7642	NPC43775
Intermediate Similarity	0.7638	NPC5292
Intermediate Similarity	0.7634	NPC287903
Intermediate Similarity	0.7623	NPC41405
Intermediate Similarity	0.7623	NPC27814
Intermediate Similarity	0.7619	NPC239273
Intermediate Similarity	0.7603	NPC475294
Intermediate Similarity	0.76	NPC18547
Intermediate Similarity	0.76	NPC474906
Intermediate Similarity	0.76	NPC326542
Intermediate Similarity	0.7597	NPC107493
Intermediate Similarity	0.7597	NPC269642
Intermediate Similarity	0.7586	NPC477853
Intermediate Similarity	0.7583	NPC164835
Intermediate Similarity	0.7583	NPC96268
Intermediate Similarity	0.7583	NPC137657
Intermediate Similarity	0.7583	NPC228669
Intermediate Similarity	0.7583	NPC471293
Intermediate Similarity	0.7581	NPC207251
Intermediate Similarity	0.7581	NPC475524
Intermediate Similarity	0.7581	NPC100267
Intermediate Similarity	0.7581	NPC90769
Intermediate Similarity	0.7581	NPC474516
Intermediate Similarity	0.7578	NPC474585
Intermediate Similarity	0.7576	NPC473888
Intermediate Similarity	0.7565	NPC111015
Intermediate Similarity	0.7563	NPC308351
Intermediate Similarity	0.7563	NPC271266
Intermediate Similarity	0.7563	NPC473928
Intermediate Similarity	0.7561	NPC6206
Intermediate Similarity	0.7561	NPC76084
Intermediate Similarity	0.7559	NPC297179
Intermediate Similarity	0.7542	NPC218383
Intermediate Similarity	0.7542	NPC167974
Intermediate Similarity	0.7542	NPC15390
Intermediate Similarity	0.7541	NPC293850
Intermediate Similarity	0.7541	NPC472825
Intermediate Similarity	0.754	NPC176840
Intermediate Similarity	0.7538	NPC469789
Intermediate Similarity	0.7538	NPC120724
Intermediate Similarity	0.7521	NPC260268
Intermediate Similarity	0.7521	NPC296945
Intermediate Similarity	0.7521	NPC171137
Intermediate Similarity	0.7521	NPC319077
Intermediate Similarity	0.7521	NPC50692
Intermediate Similarity	0.7521	NPC202167
Intermediate Similarity	0.7521	NPC85829
Intermediate Similarity	0.7521	NPC102352
Intermediate Similarity	0.7521	NPC152695
Intermediate Similarity	0.7521	NPC150531
Intermediate Similarity	0.7521	NPC97202
Intermediate Similarity	0.7521	NPC214264
Intermediate Similarity	0.7521	NPC48733
Intermediate Similarity	0.7521	NPC302607
Intermediate Similarity	0.7521	NPC49958
Intermediate Similarity	0.7521	NPC476027
Intermediate Similarity	0.752	NPC198539
Intermediate Similarity	0.752	NPC178981
Intermediate Similarity	0.752	NPC471627
Intermediate Similarity	0.752	NPC49451
Intermediate Similarity	0.752	NPC471173
Intermediate Similarity	0.7519	NPC231529
Intermediate Similarity	0.7519	NPC470921
Intermediate Similarity	0.7519	NPC471407
Intermediate Similarity	0.7519	NPC310511
Intermediate Similarity	0.75	NPC472933
Intermediate Similarity	0.75	NPC319570
Intermediate Similarity	0.75	NPC161065
Intermediate Similarity	0.75	NPC270850
Intermediate Similarity	0.75	NPC305260
Intermediate Similarity	0.75	NPC470281
Intermediate Similarity	0.75	NPC287423
Intermediate Similarity	0.75	NPC61520
Intermediate Similarity	0.75	NPC469985
Intermediate Similarity	0.75	NPC201992
Intermediate Similarity	0.75	NPC207689
Intermediate Similarity	0.75	NPC191892
Intermediate Similarity	0.75	NPC159442
Intermediate Similarity	0.75	NPC264048
Intermediate Similarity	0.748	NPC470257
Intermediate Similarity	0.748	NPC474242
Intermediate Similarity	0.748	NPC170221
Intermediate Similarity	0.748	NPC214644
Intermediate Similarity	0.748	NPC10064
Intermediate Similarity	0.748	NPC472927
Intermediate Similarity	0.7479	NPC477051
Intermediate Similarity	0.7479	NPC476240
Intermediate Similarity	0.7479	NPC224720
Intermediate Similarity	0.7479	NPC477053
Intermediate Similarity	0.7479	NPC252614
Intermediate Similarity	0.7479	NPC476223
Intermediate Similarity	0.7479	NPC477052
Intermediate Similarity	0.746	NPC178289
Intermediate Similarity	0.746	NPC470953
Intermediate Similarity	0.746	NPC243354
Intermediate Similarity	0.7459	NPC83744
Intermediate Similarity	0.7459	NPC59530
Intermediate Similarity	0.7459	NPC475060
Intermediate Similarity	0.7459	NPC472925
Intermediate Similarity	0.7459	NPC220229
Intermediate Similarity	0.7442	NPC476961
Intermediate Similarity	0.7442	NPC109607
Intermediate Similarity	0.7442	NPC241192
Intermediate Similarity	0.7442	NPC471406
Intermediate Similarity	0.7442	NPC107338
Intermediate Similarity	0.744	NPC289312
Intermediate Similarity	0.744	NPC147180
Intermediate Similarity	0.744	NPC264634
Intermediate Similarity	0.744	NPC11252
Intermediate Similarity	0.7438	NPC204833

Drug Structure

NPD6336 OpenBabel08211709092D 34 37 0 0 1 0 0 0 0 0999 V2000 -2.8411 2.2992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6321 0.0161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2083 -0.8909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8019 0.4969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4944 2.4492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9362 2.4918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8115 -1.8502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0099 -1.3874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8005 -1.3887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0104 -3.2395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6048 -2.7771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6040 0.0005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8008 -0.4633 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.8117 -2.7762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8024 -1.3883 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6046 -1.8511 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2088 -2.7767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4070 -3.2399 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4062 -0.4623 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3170 1.8045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0003 0.9251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2086 -1.8506 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8021 -0.4628 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4064 -1.3878 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.0568 -0.4344 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.4072 -4.1996 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.6431 -3.2557 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2075 0.0006 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4122 1.9971 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8802 1.2107 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6870 1.5443 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6026 0.9246 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2073 0.9261 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 2 13 1 0 0 0 0 3 22 1 0 0 0 0 4 23 1 0 0 0 0 5 32 1 0 0 0 0 6 20 1 0 0 0 0 7 8 2 0 0 0 0 7 14 1 0 0 0 0 8 22 1 0 0 0 0 9 13 1 0 0 0 0 9 15 1 0 0 0 0 10 14 1 0 0 0 0 10 17 2 0 0 0 0 11 16 1 0 0 0 0 11 18 1 0 0 0 0 12 19 1 0 0 0 0 12 23 1 0 0 0 0 13 25 1 1 0 0 0 14 28 2 0 0 0 0 15 16 1 0 0 0 0 15 23 1 6 0 0 0 16 24 1 1 0 0 0 17 18 1 0 0 0 0 17 22 1 0 0 0 0 18 27 1 1 0 0 0 19 24 1 6 0 0 0 19 29 1 0 0 0 0 20 30 2 0 0 0 0 20 33 1 0 0 0 0 21 31 2 0 0 0 0 21 32 1 0 0 0 0 22 24 1 1 0 0 0 23 25 1 1 0 0 0 24 26 1 1 0 0 0 25 21 1 6 0 0 0 25 33 1 0 0 0 0 29 34 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB004812
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	482.19
ALogP	1.0799
MLogP	3.33
XLogP	2.861
HDA	6
HBD	1
Rotatable Bonds	13
TPSA	89.9
RO5 Violation	0