NPASS drugs

Drug Information

Drug ID:	NPD2565
Drug Name:	Sdx-101
Molecular Formula:	C17H21NO3
Canonical SMILES:	CC[C@@]1(OCCc2c1[nH]c1c2cccc1CC)CC(=O)O
Standard InCHI:	InChI=1S/C17H21NO3/c1-3-11-6-5-7-12-13-8-9-21-17(4-2,10-14(19)20)16(13)18-15(11)12/h5-7,18H,3-4,8-10H2,1-2H3,(H,19,20)/t17-/m1/s1
Standard InCHIKey:	NNYBQONXHNTVIJ-QGZVFWFLSA-N
Max Developmental Stage:	Phase 2
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD2565

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	196
0.1-0.2	998
0.2-0.3	3956
0.3-0.4	9097
0.4-0.5	12680
0.5-0.6	2292
0.6-0.7	1280
0.7-0.8	384
0.8-0.85	7
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	0.8258	NPC84347
Intermediate Similarity	0.8254	NPC214428
Intermediate Similarity	0.8098	NPC160381
Intermediate Similarity	0.809	NPC312645
Intermediate Similarity	0.8075	NPC55493
Intermediate Similarity	0.8041	NPC277350
Intermediate Similarity	0.801	NPC241024
Intermediate Similarity	0.794	NPC89508
Intermediate Similarity	0.7889	NPC475778
Intermediate Similarity	0.7879	NPC234999
Intermediate Similarity	0.7842	NPC475190
Intermediate Similarity	0.7819	NPC175474
Intermediate Similarity	0.7806	NPC132539
Intermediate Similarity	0.7772	NPC472443
Intermediate Similarity	0.7755	NPC165599
Intermediate Similarity	0.7742	NPC472444
Intermediate Similarity	0.773	NPC469896
Intermediate Similarity	0.7723	NPC118228
Intermediate Similarity	0.772	NPC141454
Intermediate Similarity	0.7717	NPC211997
Intermediate Similarity	0.7705	NPC472586
Intermediate Similarity	0.7696	NPC184408
Intermediate Similarity	0.7692	NPC313985
Intermediate Similarity	0.7692	NPC195461
Intermediate Similarity	0.7692	NPC249150
Intermediate Similarity	0.7692	NPC81654
Intermediate Similarity	0.7692	NPC49196
Intermediate Similarity	0.7692	NPC79129
Intermediate Similarity	0.7688	NPC39679
Intermediate Similarity	0.7685	NPC3207
Intermediate Similarity	0.7676	NPC219336
Intermediate Similarity	0.7663	NPC134586
Intermediate Similarity	0.7638	NPC244741
Intermediate Similarity	0.7638	NPC321428
Intermediate Similarity	0.7624	NPC118940
Intermediate Similarity	0.7622	NPC183662
Intermediate Similarity	0.7622	NPC217372
Intermediate Similarity	0.7622	NPC15573
Intermediate Similarity	0.7619	NPC194040
Intermediate Similarity	0.7617	NPC276517
Intermediate Similarity	0.7614	NPC162730
Intermediate Similarity	0.7614	NPC474116
Intermediate Similarity	0.7596	NPC51388
Intermediate Similarity	0.7594	NPC474798
Intermediate Similarity	0.7594	NPC314394
Intermediate Similarity	0.7594	NPC71037
Intermediate Similarity	0.759	NPC52557
Intermediate Similarity	0.759	NPC50503
Intermediate Similarity	0.7588	NPC300156
Intermediate Similarity	0.7586	NPC39500
Intermediate Similarity	0.7576	NPC476098
Intermediate Similarity	0.7574	NPC87413
Intermediate Similarity	0.7571	NPC207726
Intermediate Similarity	0.7569	NPC470508
Intermediate Similarity	0.7566	NPC473189
Intermediate Similarity	0.7551	NPC32200
Intermediate Similarity	0.7551	NPC128823
Intermediate Similarity	0.7549	NPC477979
Intermediate Similarity	0.7547	NPC474701
Intermediate Similarity	0.7539	NPC63199
Intermediate Similarity	0.7539	NPC196251
Intermediate Similarity	0.7539	NPC102338
Intermediate Similarity	0.7539	NPC111602
Intermediate Similarity	0.7536	NPC174760
Intermediate Similarity	0.7536	NPC274640
Intermediate Similarity	0.7528	NPC141353
Intermediate Similarity	0.7527	NPC111275
Intermediate Similarity	0.7526	NPC181502
Intermediate Similarity	0.7526	NPC315555
Intermediate Similarity	0.7526	NPC85066
Intermediate Similarity	0.7526	NPC235684
Intermediate Similarity	0.7525	NPC476874
Intermediate Similarity	0.7512	NPC475844
Intermediate Similarity	0.75	NPC306376
Intermediate Similarity	0.7476	NPC169402
Intermediate Similarity	0.7475	NPC469743
Intermediate Similarity	0.7465	NPC474688
Intermediate Similarity	0.7464	NPC144452
Intermediate Similarity	0.7463	NPC116238
Intermediate Similarity	0.7463	NPC315545
Intermediate Similarity	0.7463	NPC4687
Intermediate Similarity	0.7463	NPC314297
Intermediate Similarity	0.7461	NPC138370
Intermediate Similarity	0.7459	NPC34508
Intermediate Similarity	0.7452	NPC150239
Intermediate Similarity	0.7448	NPC221873
Intermediate Similarity	0.7444	NPC67056
Intermediate Similarity	0.7438	NPC303951
Intermediate Similarity	0.7438	NPC123839
Intermediate Similarity	0.7438	NPC314834
Intermediate Similarity	0.7436	NPC474121
Intermediate Similarity	0.7433	NPC293472
Intermediate Similarity	0.7427	NPC469928
Intermediate Similarity	0.7427	NPC36405
Intermediate Similarity	0.7427	NPC74969
Intermediate Similarity	0.7421	NPC320394
Intermediate Similarity	0.7416	NPC280799
Intermediate Similarity	0.7413	NPC313345
Intermediate Similarity	0.7413	NPC314855
Intermediate Similarity	0.7413	NPC18661
Intermediate Similarity	0.7413	NPC45190
Intermediate Similarity	0.7413	NPC313796
Intermediate Similarity	0.7413	NPC315638
Intermediate Similarity	0.7409	NPC329858
Intermediate Similarity	0.7409	NPC314333
Intermediate Similarity	0.7402	NPC187501
Intermediate Similarity	0.7402	NPC23294
Intermediate Similarity	0.7394	NPC213468
Intermediate Similarity	0.7394	NPC248041
Intermediate Similarity	0.7394	NPC126709
Intermediate Similarity	0.7394	NPC270009
Intermediate Similarity	0.7391	NPC78020
Intermediate Similarity	0.738	NPC267885
Intermediate Similarity	0.7379	NPC160527
Intermediate Similarity	0.7379	NPC473650
Intermediate Similarity	0.7368	NPC469358
Intermediate Similarity	0.7366	NPC191310
Intermediate Similarity	0.7363	NPC470930
Intermediate Similarity	0.7363	NPC16667
Intermediate Similarity	0.736	NPC70956
Intermediate Similarity	0.736	NPC243834
Intermediate Similarity	0.7358	NPC242928
Intermediate Similarity	0.7358	NPC46413
Intermediate Similarity	0.7356	NPC247803
Intermediate Similarity	0.7356	NPC96321
Intermediate Similarity	0.7353	NPC471304
Intermediate Similarity	0.7347	NPC220151
Intermediate Similarity	0.7347	NPC19692
Intermediate Similarity	0.7344	NPC99428
Intermediate Similarity	0.7343	NPC330009
Intermediate Similarity	0.7343	NPC148183
Intermediate Similarity	0.7343	NPC152768
Intermediate Similarity	0.734	NPC266249
Intermediate Similarity	0.7337	NPC213308
Intermediate Similarity	0.7336	NPC471634
Intermediate Similarity	0.7336	NPC473806
Intermediate Similarity	0.7333	NPC60621
Intermediate Similarity	0.7333	NPC198503
Intermediate Similarity	0.7333	NPC285469
Intermediate Similarity	0.7333	NPC2395
Intermediate Similarity	0.7327	NPC57453
Intermediate Similarity	0.7327	NPC476106
Intermediate Similarity	0.7326	NPC203468
Intermediate Similarity	0.7326	NPC110500
Intermediate Similarity	0.7326	NPC149155
Intermediate Similarity	0.7323	NPC102008
Intermediate Similarity	0.7323	NPC67288
Intermediate Similarity	0.732	NPC83111
Intermediate Similarity	0.7317	NPC9894
Intermediate Similarity	0.7317	NPC294375
Intermediate Similarity	0.7313	NPC317572
Intermediate Similarity	0.7312	NPC158129
Intermediate Similarity	0.7312	NPC6982
Intermediate Similarity	0.7311	NPC235885
Intermediate Similarity	0.731	NPC245916
Intermediate Similarity	0.7308	NPC314552
Intermediate Similarity	0.7308	NPC322644
Intermediate Similarity	0.7304	NPC284102
Intermediate Similarity	0.7304	NPC478158
Intermediate Similarity	0.7304	NPC209769
Intermediate Similarity	0.7302	NPC283219
Intermediate Similarity	0.7302	NPC55772
Intermediate Similarity	0.7302	NPC88363
Intermediate Similarity	0.7295	NPC478157
Intermediate Similarity	0.7291	NPC474905
Intermediate Similarity	0.7291	NPC283117
Intermediate Similarity	0.7291	NPC249583
Intermediate Similarity	0.7287	NPC56618
Intermediate Similarity	0.7286	NPC225279
Intermediate Similarity	0.7282	NPC310211
Intermediate Similarity	0.7282	NPC308137
Intermediate Similarity	0.7277	NPC314648
Intermediate Similarity	0.7273	NPC303658
Intermediate Similarity	0.7273	NPC473041
Intermediate Similarity	0.7269	NPC474192
Intermediate Similarity	0.7269	NPC475720
Intermediate Similarity	0.7264	NPC475085
Intermediate Similarity	0.7264	NPC475271
Intermediate Similarity	0.7264	NPC291535
Intermediate Similarity	0.7264	NPC123019
Intermediate Similarity	0.7264	NPC193761
Intermediate Similarity	0.7264	NPC475112
Intermediate Similarity	0.726	NPC470785
Intermediate Similarity	0.7255	NPC86834
Intermediate Similarity	0.7255	NPC470280
Intermediate Similarity	0.7255	NPC210828
Intermediate Similarity	0.7254	NPC62749
Intermediate Similarity	0.725	NPC312870
Intermediate Similarity	0.725	NPC315491
Intermediate Similarity	0.725	NPC128265
Intermediate Similarity	0.725	NPC45459
Intermediate Similarity	0.725	NPC254240
Intermediate Similarity	0.725	NPC199851
Intermediate Similarity	0.725	NPC294909
Intermediate Similarity	0.7249	NPC84827
Intermediate Similarity	0.7249	NPC145885
Intermediate Similarity	0.7249	NPC14113
Intermediate Similarity	0.7245	NPC67551
Intermediate Similarity	0.724	NPC190007
Intermediate Similarity	0.724	NPC472119

Drug Structure

NPD2565 OpenBabel08211702172D 23 25 0 0 1 0 0 0 0 0999 V2000 -5.1511 1.6581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8048 1.5571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2021 1.4562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8399 1.4555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0428 -0.9698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0426 0.0010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2027 -1.4551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8405 -1.4558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0002 -0.9708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0003 0.9701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2023 0.4860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3619 -0.9701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6811 -0.9705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1021 1.9349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3618 0.0007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6809 0.0003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8401 0.4853 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5215 0.4857 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9886 2.3292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6826 2.5055 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5211 1.4857 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5808 3.4703 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 11 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 6 11 1 0 0 0 0 7 12 2 0 0 0 0 8 9 1 0 0 0 0 8 13 1 0 0 0 0 9 21 1 0 0 0 0 10 14 1 0 0 0 0 10 17 1 0 0 0 0 11 15 2 0 0 0 0 12 13 1 0 0 0 0 12 15 1 0 0 0 0 13 16 2 0 0 0 0 14 19 2 0 0 0 0 14 20 1 0 0 0 0 15 18 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 17 4 1 6 0 0 0 17 21 1 0 0 0 0 18 22 1 0 0 0 0 20 23 1 0 0 0 0 M END $$$$

External Identifiers

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

Drug Properties

Molecular Weight	287.15
ALogP	-0.727
MLogP	2.89
XLogP	3.204
HDA	4
HBD	2
Rotatable Bonds	7
TPSA	62.32
RO5 Violation	0