NPASS drugs

Drug Information

Drug ID:	NPD3534
Drug Name:
Molecular Formula:	C19H23NO4
Canonical SMILES:	COC1=C[C@@H]2[C@@H]3Cc4c([C@@]2(CC1=O)CCN3C)c(O)c(cc4)OC
Standard InCHI:	InChI=1S/C19H23NO4/c1-20-7-6-19-10-14(21)16(24-3)9-12(19)13(20)8-11-4-5-15(23-2)18(22)17(11)19/h4-5,9,12-13,22H,6-8,10H2,1-3H3/t12-,13+,19-/m1/s1
Standard InCHIKey:	INYYVPJSBIVGPH-QHRIQVFBSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD3534

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	214
0.1-0.2	1074
0.2-0.3	2578
0.3-0.4	6518
0.4-0.5	6265
0.5-0.6	5883
0.6-0.7	7657
0.7-0.8	648
0.8-0.85	34
0.85-0.9	14
0.9-0.95	4
0.95-1	1

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	1.0	NPC298339
High Similarity	0.9207	NPC255607
High Similarity	0.9207	NPC3375
High Similarity	0.9148	NPC279665
High Similarity	0.9024	NPC226428
High Similarity	0.8908	NPC214629
High Similarity	0.8895	NPC244191
High Similarity	0.8814	NPC196231
High Similarity	0.8689	NPC97086
High Similarity	0.8683	NPC475780
High Similarity	0.8629	NPC115906
High Similarity	0.8598	NPC85747
High Similarity	0.8598	NPC8337
High Similarity	0.8587	NPC67346
High Similarity	0.8587	NPC232533
High Similarity	0.8533	NPC64576
High Similarity	0.8533	NPC151470
High Similarity	0.8533	NPC254045
High Similarity	0.8533	NPC201055
Intermediate Similarity	0.8486	NPC140577
Intermediate Similarity	0.8486	NPC43069
Intermediate Similarity	0.8486	NPC243483
Intermediate Similarity	0.847	NPC293624
Intermediate Similarity	0.8415	NPC66909
Intermediate Similarity	0.8261	NPC174783
Intermediate Similarity	0.8254	NPC126211
Intermediate Similarity	0.8211	NPC157958
Intermediate Similarity	0.8171	NPC470324
Intermediate Similarity	0.815	NPC476569
Intermediate Similarity	0.814	NPC27410
Intermediate Similarity	0.814	NPC166014
Intermediate Similarity	0.8138	NPC311781
Intermediate Similarity	0.8132	NPC162694
Intermediate Similarity	0.8057	NPC124657
Intermediate Similarity	0.8056	NPC149285
Intermediate Similarity	0.8046	NPC324144
Intermediate Similarity	0.8011	NPC12053
Intermediate Similarity	0.8011	NPC474931
Intermediate Similarity	0.8011	NPC117188
Intermediate Similarity	0.8011	NPC205421
Intermediate Similarity	0.8011	NPC145832
Intermediate Similarity	0.8011	NPC158376
Intermediate Similarity	0.8011	NPC306555
Intermediate Similarity	0.8011	NPC81218
Intermediate Similarity	0.8	NPC253043
Intermediate Similarity	0.8	NPC477563
Intermediate Similarity	0.8	NPC306843
Intermediate Similarity	0.8	NPC196447
Intermediate Similarity	0.8	NPC136508
Intermediate Similarity	0.8	NPC13504
Intermediate Similarity	0.8	NPC96603
Intermediate Similarity	0.8	NPC78222
Intermediate Similarity	0.8	NPC212794
Intermediate Similarity	0.7989	NPC329969
Intermediate Similarity	0.7979	NPC17677
Intermediate Similarity	0.7947	NPC471489
Intermediate Similarity	0.7941	NPC476579
Intermediate Similarity	0.7912	NPC305847
Intermediate Similarity	0.7907	NPC5238
Intermediate Similarity	0.7907	NPC39701
Intermediate Similarity	0.7907	NPC469817
Intermediate Similarity	0.7907	NPC172765
Intermediate Similarity	0.7907	NPC54379
Intermediate Similarity	0.7907	NPC110416
Intermediate Similarity	0.7907	NPC295691
Intermediate Similarity	0.7907	NPC184026
Intermediate Similarity	0.7907	NPC2413
Intermediate Similarity	0.7907	NPC193949
Intermediate Similarity	0.7907	NPC127674
Intermediate Similarity	0.7907	NPC278799
Intermediate Similarity	0.7907	NPC204828
Intermediate Similarity	0.7907	NPC189266
Intermediate Similarity	0.7907	NPC276588
Intermediate Similarity	0.7907	NPC207757
Intermediate Similarity	0.7907	NPC249797
Intermediate Similarity	0.7895	NPC475718
Intermediate Similarity	0.787	NPC476571
Intermediate Similarity	0.787	NPC246587
Intermediate Similarity	0.787	NPC135538
Intermediate Similarity	0.787	NPC147390
Intermediate Similarity	0.787	NPC24233
Intermediate Similarity	0.787	NPC428
Intermediate Similarity	0.7869	NPC302449
Intermediate Similarity	0.7853	NPC81247
Intermediate Similarity	0.7853	NPC35627
Intermediate Similarity	0.7853	NPC476573
Intermediate Similarity	0.7849	NPC306011
Intermediate Similarity	0.7849	NPC472838
Intermediate Similarity	0.7841	NPC1229
Intermediate Similarity	0.7824	NPC477565
Intermediate Similarity	0.7824	NPC103379
Intermediate Similarity	0.7811	NPC321505
Intermediate Similarity	0.7811	NPC191376
Intermediate Similarity	0.7811	NPC179825
Intermediate Similarity	0.7802	NPC21885
Intermediate Similarity	0.7778	NPC151895
Intermediate Similarity	0.7778	NPC192768
Intermediate Similarity	0.7778	NPC220858
Intermediate Similarity	0.7778	NPC88249
Intermediate Similarity	0.7778	NPC97221
Intermediate Similarity	0.7778	NPC474556
Intermediate Similarity	0.7778	NPC239775
Intermediate Similarity	0.7771	NPC118804
Intermediate Similarity	0.776	NPC32154
Intermediate Similarity	0.7749	NPC207239
Intermediate Similarity	0.7747	NPC35680
Intermediate Similarity	0.774	NPC59567
Intermediate Similarity	0.7737	NPC24228
Intermediate Similarity	0.7735	NPC192135
Intermediate Similarity	0.7735	NPC66341
Intermediate Similarity	0.7735	NPC477020
Intermediate Similarity	0.7733	NPC81733
Intermediate Similarity	0.7733	NPC326316
Intermediate Similarity	0.7727	NPC135006
Intermediate Similarity	0.7725	NPC908
Intermediate Similarity	0.7725	NPC138438
Intermediate Similarity	0.7722	NPC168753
Intermediate Similarity	0.7722	NPC118274
Intermediate Similarity	0.7722	NPC26240
Intermediate Similarity	0.7722	NPC477562
Intermediate Similarity	0.7722	NPC69712
Intermediate Similarity	0.7719	NPC469539
Intermediate Similarity	0.7719	NPC469540
Intermediate Similarity	0.7719	NPC58373
Intermediate Similarity	0.7709	NPC298979
Intermediate Similarity	0.7706	NPC476151
Intermediate Similarity	0.7705	NPC320223
Intermediate Similarity	0.7705	NPC114364
Intermediate Similarity	0.7692	NPC209085
Intermediate Similarity	0.7692	NPC128560
Intermediate Similarity	0.7692	NPC199465
Intermediate Similarity	0.7692	NPC229166
Intermediate Similarity	0.7692	NPC185838
Intermediate Similarity	0.7692	NPC224884
Intermediate Similarity	0.7688	NPC58310
Intermediate Similarity	0.7688	NPC295977
Intermediate Similarity	0.7684	NPC153631
Intermediate Similarity	0.7684	NPC33256
Intermediate Similarity	0.767	NPC288353
Intermediate Similarity	0.7669	NPC239302
Intermediate Similarity	0.7657	NPC57512
Intermediate Similarity	0.7657	NPC147091
Intermediate Similarity	0.7657	NPC323443
Intermediate Similarity	0.7657	NPC180756
Intermediate Similarity	0.765	NPC222524
Intermediate Similarity	0.765	NPC241704
Intermediate Similarity	0.7647	NPC309169
Intermediate Similarity	0.7647	NPC196941
Intermediate Similarity	0.7633	NPC141817
Intermediate Similarity	0.7633	NPC229218
Intermediate Similarity	0.7633	NPC176030
Intermediate Similarity	0.7633	NPC169214
Intermediate Similarity	0.7633	NPC192597
Intermediate Similarity	0.7627	NPC205167
Intermediate Similarity	0.7616	NPC52692
Intermediate Similarity	0.7614	NPC476572
Intermediate Similarity	0.7602	NPC476500
Intermediate Similarity	0.76	NPC99659
Intermediate Similarity	0.76	NPC325871
Intermediate Similarity	0.7598	NPC276944
Intermediate Similarity	0.7598	NPC232514
Intermediate Similarity	0.7598	NPC238530
Intermediate Similarity	0.7586	NPC476580
Intermediate Similarity	0.7584	NPC60186
Intermediate Similarity	0.7582	NPC227683
Intermediate Similarity	0.7581	NPC116284
Intermediate Similarity	0.7572	NPC478189
Intermediate Similarity	0.7571	NPC106786
Intermediate Similarity	0.7568	NPC99179
Intermediate Similarity	0.7568	NPC474507
Intermediate Similarity	0.7565	NPC267414
Intermediate Similarity	0.7561	NPC325568
Intermediate Similarity	0.7558	NPC7467
Intermediate Similarity	0.7557	NPC186063
Intermediate Similarity	0.7557	NPC305710
Intermediate Similarity	0.7556	NPC264850
Intermediate Similarity	0.7556	NPC13916
Intermediate Similarity	0.7546	NPC172673
Intermediate Similarity	0.7543	NPC144283
Intermediate Similarity	0.7543	NPC477564
Intermediate Similarity	0.7543	NPC2295
Intermediate Similarity	0.7529	NPC277669
Intermediate Similarity	0.7529	NPC237441
Intermediate Similarity	0.7529	NPC76213
Intermediate Similarity	0.7528	NPC249274
Intermediate Similarity	0.7526	NPC226708
Intermediate Similarity	0.7526	NPC474427
Intermediate Similarity	0.7515	NPC78987
Intermediate Similarity	0.7515	NPC82336
Intermediate Similarity	0.75	NPC476144
Intermediate Similarity	0.75	NPC16107
Intermediate Similarity	0.75	NPC225351
Intermediate Similarity	0.75	NPC39103
Intermediate Similarity	0.75	NPC2770
Intermediate Similarity	0.75	NPC106295
Intermediate Similarity	0.75	NPC51957
Intermediate Similarity	0.75	NPC210437
Intermediate Similarity	0.75	NPC24465
Intermediate Similarity	0.7487	NPC94499
Intermediate Similarity	0.7486	NPC133011

Drug Structure

NPD3534 OpenBabel08211703112D 25 28 0 0 1 0 0 0 0 0999 V2000 -2.1607 1.5041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 -1.3889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8004 -3.2425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7283 1.3898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5307 0.9268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4634 0.8018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4636 1.7282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1239 0.4629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8014 -1.3899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8025 -0.4627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9261 0.9264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8019 -0.4636 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8022 0.4628 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8030 -1.3890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5309 0.0004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0011 -1.8526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9263 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7287 -0.4630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2658 1.2648 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6055 -1.8517 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7289 -1.3893 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3333 -0.4626 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0016 -2.7789 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5313 -1.8523 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 2 23 1 0 0 0 0 3 24 1 0 0 0 0 4 5 2 0 0 0 0 4 11 1 0 0 0 0 5 15 1 0 0 0 0 6 7 1 0 0 0 0 7 20 1 0 0 0 0 8 11 1 0 0 0 0 9 12 1 0 0 0 0 9 16 2 0 0 0 0 10 14 1 0 0 0 0 10 19 1 0 0 0 0 11 17 2 0 0 0 0 12 13 1 0 0 0 0 12 19 1 1 0 0 0 13 8 1 1 0 0 0 13 20 1 0 0 0 0 14 16 1 0 0 0 0 14 21 2 0 0 0 0 15 18 2 0 0 0 0 15 23 1 0 0 0 0 16 24 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 18 22 1 0 0 0 0 19 6 1 1 0 0 0 22 25 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB011271
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	329.16
ALogP	-0.7813
MLogP	3
XLogP	1.294
HDA	3
HBD	1
Rotatable Bonds	6
TPSA	59
RO5 Violation	0