NPASS drugs

Drug Information

Drug ID:	NPD7575
Drug Name:	Saredutant
Molecular Formula:	C31H35Cl2N3O2
Canonical SMILES:	CC(=NC1(CCN(CC1)CC[C@@H](c1ccc(c(c1)Cl)Cl)CN(C(=O)c1ccccc1)C)c1ccccc1)O
Standard InCHI:	InChI=1S/C31H35Cl2N3O2/c1-23(37)34-31(27-11-7-4-8-12-27)16-19-36(20-17-31)18-15-26(25-13-14-28(32)29(33)21-25)22-35(2)30(38)24-9-5-3-6-10-24/h3-14,21,26H,15-20,22H2,1-2H3,(H,34,37)/t26-/m1/s1
Standard InCHIKey:	PGKXDIMONUAMFR-AREMUKBSSA-N
Max Developmental Stage:	Phase 3
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD7575

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	169
0.1-0.2	1318
0.2-0.3	7184
0.3-0.4	13388
0.4-0.5	7778
0.5-0.6	994
0.6-0.7	57
0.7-0.8	2
0.8-0.85	0
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	0.719	NPC316906
Intermediate Similarity	0.7027	NPC79698
Remote Similarity	0.6863	NPC473962
Remote Similarity	0.6803	NPC27833
Remote Similarity	0.6797	NPC126458
Remote Similarity	0.6736	NPC471318
Remote Similarity	0.6691	NPC167336
Remote Similarity	0.6667	NPC320656
Remote Similarity	0.6667	NPC313352
Remote Similarity	0.6643	NPC45033
Remote Similarity	0.6621	NPC113099
Remote Similarity	0.6571	NPC473418
Remote Similarity	0.6452	NPC473322
Remote Similarity	0.6395	NPC33742
Remote Similarity	0.6376	NPC470545
Remote Similarity	0.6369	NPC255447
Remote Similarity	0.6364	NPC55529
Remote Similarity	0.6346	NPC111428
Remote Similarity	0.6333	NPC220698
Remote Similarity	0.6333	NPC470546
Remote Similarity	0.6327	NPC35850
Remote Similarity	0.6327	NPC276949
Remote Similarity	0.6312	NPC471310
Remote Similarity	0.6309	NPC470544
Remote Similarity	0.6309	NPC239357
Remote Similarity	0.6273	NPC325599
Remote Similarity	0.6242	NPC150863
Remote Similarity	0.6242	NPC473573
Remote Similarity	0.6235	NPC117032
Remote Similarity	0.6224	NPC474559
Remote Similarity	0.6211	NPC300299
Remote Similarity	0.6209	NPC71684
Remote Similarity	0.6185	NPC477887
Remote Similarity	0.6174	NPC246904
Remote Similarity	0.6168	NPC313850
Remote Similarity	0.6159	NPC256452
Remote Similarity	0.6144	NPC200964
Remote Similarity	0.6114	NPC73644
Remote Similarity	0.6111	NPC143516
Remote Similarity	0.6101	NPC472245
Remote Similarity	0.6101	NPC314431
Remote Similarity	0.6101	NPC200589
Remote Similarity	0.6101	NPC280807
Remote Similarity	0.6098	NPC83214
Remote Similarity	0.609	NPC285394
Remote Similarity	0.6084	NPC202613
Remote Similarity	0.6078	NPC226143
Remote Similarity	0.6069	NPC474973
Remote Similarity	0.6069	NPC474804
Remote Similarity	0.6069	NPC473498
Remote Similarity	0.6069	NPC471447
Remote Similarity	0.6069	NPC130898
Remote Similarity	0.6051	NPC101719
Remote Similarity	0.6037	NPC122553
Remote Similarity	0.6034	NPC84317
Remote Similarity	0.6025	NPC207428
Remote Similarity	0.6	NPC104345
Remote Similarity	0.6	NPC17497
Remote Similarity	0.6	NPC305602
Remote Similarity	0.5987	NPC222466
Remote Similarity	0.5987	NPC315276
Remote Similarity	0.5987	NPC14672
Remote Similarity	0.5987	NPC285926
Remote Similarity	0.5987	NPC22746
Remote Similarity	0.5972	NPC471317
Remote Similarity	0.5967	NPC355
Remote Similarity	0.5966	NPC154478
Remote Similarity	0.5955	NPC189116
Remote Similarity	0.5951	NPC266425
Remote Similarity	0.5942	NPC470926
Remote Similarity	0.5912	NPC116961
Remote Similarity	0.5906	NPC254798
Remote Similarity	0.5906	NPC313981
Remote Similarity	0.5897	NPC314192
Remote Similarity	0.5897	NPC257490
Remote Similarity	0.5875	NPC105114
Remote Similarity	0.5875	NPC152850
Remote Similarity	0.5875	NPC239990
Remote Similarity	0.5875	NPC89923
Remote Similarity	0.5875	NPC71933
Remote Similarity	0.5864	NPC120251
Remote Similarity	0.5858	NPC478040
Remote Similarity	0.5856	NPC63047
Remote Similarity	0.5856	NPC475248
Remote Similarity	0.5849	NPC470343
Remote Similarity	0.5849	NPC472244
Remote Similarity	0.5848	NPC324445
Remote Similarity	0.5843	NPC132636
Remote Similarity	0.5833	NPC112373
Remote Similarity	0.5833	NPC317564
Remote Similarity	0.5833	NPC258531
Remote Similarity	0.5833	NPC161069
Remote Similarity	0.5833	NPC161956
Remote Similarity	0.5824	NPC314186
Remote Similarity	0.5823	NPC6975
Remote Similarity	0.582	NPC133003
Remote Similarity	0.5813	NPC119326
Remote Similarity	0.5813	NPC136453
Remote Similarity	0.5813	NPC322433
Remote Similarity	0.5808	NPC469560
Remote Similarity	0.5808	NPC153007
Remote Similarity	0.5805	NPC66936
Remote Similarity	0.5802	NPC179224
Remote Similarity	0.5793	NPC239854
Remote Similarity	0.5793	NPC313663
Remote Similarity	0.5789	NPC135601
Remote Similarity	0.5789	NPC17273
Remote Similarity	0.5789	NPC141612
Remote Similarity	0.5787	NPC473003
Remote Similarity	0.5784	NPC475427
Remote Similarity	0.5783	NPC43755
Remote Similarity	0.5781	NPC471195
Remote Similarity	0.5781	NPC471196
Remote Similarity	0.5778	NPC113056
Remote Similarity	0.5778	NPC138293
Remote Similarity	0.5775	NPC286994
Remote Similarity	0.5774	NPC207554
Remote Similarity	0.5774	NPC130251
Remote Similarity	0.5774	NPC469427
Remote Similarity	0.5774	NPC469426
Remote Similarity	0.5772	NPC473676
Remote Similarity	0.5772	NPC77294
Remote Similarity	0.5769	NPC177684
Remote Similarity	0.5769	NPC291962
Remote Similarity	0.5767	NPC157311
Remote Similarity	0.5762	NPC475013
Remote Similarity	0.5756	NPC478039
Remote Similarity	0.5747	NPC233702
Remote Similarity	0.5745	NPC71140
Remote Similarity	0.574	NPC32002
Remote Similarity	0.574	NPC186284
Remote Similarity	0.574	NPC315348
Remote Similarity	0.574	NPC471574
Remote Similarity	0.574	NPC22082
Remote Similarity	0.5739	NPC295021
Remote Similarity	0.5732	NPC53044
Remote Similarity	0.5732	NPC302169
Remote Similarity	0.5732	NPC257390
Remote Similarity	0.5732	NPC194857
Remote Similarity	0.5732	NPC44805
Remote Similarity	0.5732	NPC246913
Remote Similarity	0.5732	NPC8761
Remote Similarity	0.5732	NPC32858
Remote Similarity	0.5723	NPC474082
Remote Similarity	0.5723	NPC473360
Remote Similarity	0.5723	NPC175726
Remote Similarity	0.5714	NPC275467
Remote Similarity	0.5714	NPC470205
Remote Similarity	0.57	NPC471617
Remote Similarity	0.5698	NPC135121
Remote Similarity	0.5698	NPC138775
Remote Similarity	0.5696	NPC202521
Remote Similarity	0.5695	NPC319579
Remote Similarity	0.5689	NPC471123
Remote Similarity	0.5686	NPC476048
Remote Similarity	0.5685	NPC134657
Remote Similarity	0.5684	NPC21429
Remote Similarity	0.5682	NPC473002
Remote Similarity	0.568	NPC315051
Remote Similarity	0.568	NPC472243
Remote Similarity	0.5676	NPC474695
Remote Similarity	0.5676	NPC474910
Remote Similarity	0.5674	NPC473661
Remote Similarity	0.5673	NPC477217
Remote Similarity	0.5673	NPC209509
Remote Similarity	0.5673	NPC201244
Remote Similarity	0.5663	NPC316104
Remote Similarity	0.5663	NPC474473
Remote Similarity	0.5663	NPC162417
Remote Similarity	0.566	NPC268534
Remote Similarity	0.566	NPC39818
Remote Similarity	0.5659	NPC471130
Remote Similarity	0.5658	NPC181390
Remote Similarity	0.565	NPC469903
Remote Similarity	0.5647	NPC2823
Remote Similarity	0.5645	NPC470548
Remote Similarity	0.5644	NPC469666
Remote Similarity	0.5644	NPC165726
Remote Similarity	0.5644	NPC213969
Remote Similarity	0.5642	NPC222029
Remote Similarity	0.564	NPC136002
Remote Similarity	0.564	NPC262077
Remote Similarity	0.5638	NPC274089
Remote Similarity	0.5638	NPC474041
Remote Similarity	0.5638	NPC191215
Remote Similarity	0.5636	NPC325479
Remote Similarity	0.5636	NPC40364
Remote Similarity	0.5635	NPC88970
Remote Similarity	0.5633	NPC476990
Remote Similarity	0.5625	NPC154602
Remote Similarity	0.5625	NPC472258
Remote Similarity	0.5621	NPC163392
Remote Similarity	0.5621	NPC474584
Remote Similarity	0.5621	NPC239762
Remote Similarity	0.5621	NPC471316
Remote Similarity	0.5617	NPC477937
Remote Similarity	0.5615	NPC471743
Remote Similarity	0.5607	NPC16188
Remote Similarity	0.5606	NPC472542
Remote Similarity	0.5606	NPC472541

Drug Structure

NPD7575 OpenBabel08211712022D 39 42 0 0 1 0 0 0 0 0999 V2000 2.0214 8.8801 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 6.0622 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9056 7.6481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7751 6.6566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1123 8.2568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8512 6.2739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1884 7.8741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 2.0000 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 1.7321 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 5.0000 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 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3143 8.1730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 3.5000 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 2.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0579 6.8827 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 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 6.5000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.7321 -0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.5731 7.2071 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 4.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3484 8.4319 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0896 9.3978 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 23 1 0 0 0 0 2 35 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 4 7 2 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 6 10 2 0 0 0 0 7 11 1 0 0 0 0 8 12 2 0 0 0 0 9 24 2 0 0 0 0 10 24 1 0 0 0 0 11 27 2 0 0 0 0 12 27 1 0 0 0 0 13 14 2 0 0 0 0 13 25 1 0 0 0 0 14 28 1 0 0 0 0 15 18 1 0 0 0 0 16 19 1 0 0 0 0 16 31 1 0 0 0 0 17 20 1 0 0 0 0 17 31 1 0 0 0 0 18 36 1 0 0 0 0 19 36 1 0 0 0 0 20 36 1 0 0 0 0 21 25 2 0 0 0 0 21 29 1 0 0 0 0 22 26 1 0 0 0 0 22 35 1 0 0 0 0 23 34 2 3 0 0 0 23 37 1 0 0 0 0 24 30 1 0 0 0 0 25 26 1 0 0 0 0 26 15 1 6 0 0 0 27 31 1 0 0 0 0 28 29 2 0 0 0 0 28 32 1 0 0 0 0 29 33 1 0 0 0 0 30 35 1 0 0 0 0 30 38 2 0 0 0 0 31 34 1 0 0 0 0 37 39 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DCL000220
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	104974
ChEBI
CAS Number

Drug Properties

Molecular Weight	551.21
ALogP	-0.511
MLogP	4.1
XLogP	8.63
HDA	5
HBD	1
Rotatable Bonds	15
TPSA	56.14
RO5 Violation	1