NPASS drugs

Drug Information

Drug ID:	NPD3651
Drug Name:	CT-1746
Molecular Formula:	C19H28ClN3O4
Canonical SMILES:	ON=C(C[C@H](C(=N[C@H](C(C)(C)C)C(=N)O)O)CCCc1ccc(cc1)Cl)O
Standard InCHI:	InChI=1S/C19H28ClN3O4/c1-19(2,3)16(17(21)25)22-18(26)13(11-15(24)23-27)6-4-5-12-7-9-14(20)10-8-12/h7-10,13,16,27H,4-6,11H2,1-3H3,(H2,21,25)(H,22,26)(H,23,24)/t13-,16+/m1/s1
Standard InCHIKey:	CZCIELLKWLGEFJ-CJNGLKHVSA-N
Max Developmental Stage:	Discontinued
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD3651

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	82
0.1-0.2	716
0.2-0.3	3680
0.3-0.4	16043
0.4-0.5	8796
0.5-0.6	1405
0.6-0.7	140
0.7-0.8	27
0.8-0.85	1
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	0.8	NPC471310
Intermediate Similarity	0.7778	NPC25565
Intermediate Similarity	0.7706	NPC473501
Intermediate Similarity	0.7706	NPC475439
Intermediate Similarity	0.7523	NPC161972
Intermediate Similarity	0.7523	NPC303045
Intermediate Similarity	0.7456	NPC194390
Intermediate Similarity	0.7456	NPC224610
Intermediate Similarity	0.7456	NPC88267
Intermediate Similarity	0.7456	NPC113326
Intermediate Similarity	0.7417	NPC471318
Intermediate Similarity	0.7248	NPC226438
Intermediate Similarity	0.7241	NPC474559
Intermediate Similarity	0.7232	NPC311242
Intermediate Similarity	0.7196	NPC471638
Intermediate Similarity	0.7179	NPC327481
Intermediate Similarity	0.7156	NPC172128
Intermediate Similarity	0.713	NPC12429
Intermediate Similarity	0.7107	NPC474584
Intermediate Similarity	0.7064	NPC470877
Intermediate Similarity	0.7	NPC471307
Intermediate Similarity	0.7	NPC316108
Intermediate Similarity	0.7	NPC74936
Intermediate Similarity	0.7	NPC141139
Intermediate Similarity	0.7	NPC209764
Intermediate Similarity	0.7	NPC159178
Intermediate Similarity	0.7	NPC78041
Intermediate Similarity	0.7	NPC121872
Remote Similarity	0.6972	NPC325441
Remote Similarity	0.6942	NPC313981
Remote Similarity	0.6903	NPC58674
Remote Similarity	0.6885	NPC329011
Remote Similarity	0.6857	NPC192623
Remote Similarity	0.6847	NPC258627
Remote Similarity	0.6814	NPC471309
Remote Similarity	0.6803	NPC319579
Remote Similarity	0.68	NPC197470
Remote Similarity	0.678	NPC164859
Remote Similarity	0.6772	NPC314992
Remote Similarity	0.6746	NPC2265
Remote Similarity	0.6729	NPC14326
Remote Similarity	0.6719	NPC283760
Remote Similarity	0.6697	NPC3210
Remote Similarity	0.6667	NPC317254
Remote Similarity	0.6667	NPC12730
Remote Similarity	0.6641	NPC310467
Remote Similarity	0.6639	NPC77294
Remote Similarity	0.6638	NPC33168
Remote Similarity	0.6637	NPC245259
Remote Similarity	0.6614	NPC470544
Remote Similarity	0.6562	NPC169328
Remote Similarity	0.6562	NPC254088
Remote Similarity	0.6562	NPC470545
Remote Similarity	0.6541	NPC101719
Remote Similarity	0.6538	NPC478016
Remote Similarity	0.6538	NPC478015
Remote Similarity	0.6538	NPC478014
Remote Similarity	0.6529	NPC211551
Remote Similarity	0.6515	NPC35996
Remote Similarity	0.6512	NPC237420
Remote Similarity	0.6512	NPC470546
Remote Similarity	0.6508	NPC276949
Remote Similarity	0.6508	NPC35850
Remote Similarity	0.65	NPC471317
Remote Similarity	0.6489	NPC71684
Remote Similarity	0.6466	NPC222466
Remote Similarity	0.6457	NPC118202
Remote Similarity	0.6457	NPC33742
Remote Similarity	0.6435	NPC265521
Remote Similarity	0.6435	NPC323164
Remote Similarity	0.6429	NPC198747
Remote Similarity	0.6429	NPC273814
Remote Similarity	0.6412	NPC45777
Remote Similarity	0.6412	NPC476990
Remote Similarity	0.6412	NPC477061
Remote Similarity	0.6406	NPC188010
Remote Similarity	0.64	NPC474149
Remote Similarity	0.637	NPC477937
Remote Similarity	0.6364	NPC477770
Remote Similarity	0.6364	NPC202613
Remote Similarity	0.6364	NPC202521
Remote Similarity	0.6343	NPC22746
Remote Similarity	0.6333	NPC469457
Remote Similarity	0.6316	NPC252878
Remote Similarity	0.6308	NPC311737
Remote Similarity	0.6308	NPC38458
Remote Similarity	0.6296	NPC472414
Remote Similarity	0.6296	NPC47667
Remote Similarity	0.6288	NPC476183
Remote Similarity	0.6288	NPC190663
Remote Similarity	0.6288	NPC80150
Remote Similarity	0.6283	NPC473031
Remote Similarity	0.6281	NPC318154
Remote Similarity	0.6271	NPC3371
Remote Similarity	0.6269	NPC46427
Remote Similarity	0.6269	NPC6975
Remote Similarity	0.6269	NPC472415
Remote Similarity	0.625	NPC474544
Remote Similarity	0.625	NPC1986
Remote Similarity	0.6241	NPC476184
Remote Similarity	0.6241	NPC476281
Remote Similarity	0.6239	NPC309279
Remote Similarity	0.6231	NPC239357
Remote Similarity	0.6231	NPC82963
Remote Similarity	0.6218	NPC122493
Remote Similarity	0.6218	NPC10781
Remote Similarity	0.6218	NPC293628
Remote Similarity	0.6218	NPC324569
Remote Similarity	0.621	NPC231705
Remote Similarity	0.6202	NPC470550
Remote Similarity	0.6202	NPC205652
Remote Similarity	0.6195	NPC203076
Remote Similarity	0.6194	NPC109151
Remote Similarity	0.6194	NPC160493
Remote Similarity	0.619	NPC258056
Remote Similarity	0.6181	NPC469427
Remote Similarity	0.6181	NPC469426
Remote Similarity	0.6167	NPC290515
Remote Similarity	0.6167	NPC108606
Remote Similarity	0.6167	NPC226096
Remote Similarity	0.6167	NPC303611
Remote Similarity	0.6167	NPC164514
Remote Similarity	0.6165	NPC317564
Remote Similarity	0.6165	NPC200964
Remote Similarity	0.6159	NPC111428
Remote Similarity	0.6159	NPC71271
Remote Similarity	0.6154	NPC316906
Remote Similarity	0.6148	NPC476278
Remote Similarity	0.6143	NPC326966
Remote Similarity	0.6142	NPC323007
Remote Similarity	0.6129	NPC67043
Remote Similarity	0.6111	NPC182549
Remote Similarity	0.6111	NPC114741
Remote Similarity	0.6103	NPC476260
Remote Similarity	0.6103	NPC476241
Remote Similarity	0.6102	NPC476483
Remote Similarity	0.6087	NPC319766
Remote Similarity	0.608	NPC474973
Remote Similarity	0.608	NPC474804
Remote Similarity	0.608	NPC274089
Remote Similarity	0.608	NPC130898
Remote Similarity	0.608	NPC191215
Remote Similarity	0.6075	NPC189371
Remote Similarity	0.6074	NPC474862
Remote Similarity	0.6071	NPC146703
Remote Similarity	0.6066	NPC228400
Remote Similarity	0.6066	NPC214200
Remote Similarity	0.6058	NPC476125
Remote Similarity	0.6058	NPC476179
Remote Similarity	0.6058	NPC4974
Remote Similarity	0.6055	NPC224544
Remote Similarity	0.6048	NPC150254
Remote Similarity	0.6048	NPC304761
Remote Similarity	0.6048	NPC226778
Remote Similarity	0.6048	NPC147000
Remote Similarity	0.6043	NPC472413
Remote Similarity	0.6043	NPC473322
Remote Similarity	0.6033	NPC107619
Remote Similarity	0.6032	NPC142297
Remote Similarity	0.6031	NPC235421
Remote Similarity	0.6028	NPC42423
Remote Similarity	0.6028	NPC246913
Remote Similarity	0.6028	NPC246079
Remote Similarity	0.6014	NPC314835
Remote Similarity	0.6014	NPC278097
Remote Similarity	0.6	NPC143516
Remote Similarity	0.6	NPC325651
Remote Similarity	0.6	NPC300315
Remote Similarity	0.5982	NPC73637
Remote Similarity	0.5982	NPC121478
Remote Similarity	0.5972	NPC64205
Remote Similarity	0.5968	NPC178902
Remote Similarity	0.5959	NPC197921
Remote Similarity	0.5957	NPC183722
Remote Similarity	0.5957	NPC130309
Remote Similarity	0.5957	NPC255447
Remote Similarity	0.5956	NPC27581
Remote Similarity	0.5948	NPC262393
Remote Similarity	0.5946	NPC184030
Remote Similarity	0.5946	NPC164449
Remote Similarity	0.5944	NPC132847
Remote Similarity	0.5944	NPC313352
Remote Similarity	0.5944	NPC64897
Remote Similarity	0.5944	NPC90693
Remote Similarity	0.5943	NPC208302
Remote Similarity	0.5942	NPC474926
Remote Similarity	0.5938	NPC65855
Remote Similarity	0.5938	NPC292758
Remote Similarity	0.5932	NPC220596
Remote Similarity	0.5931	NPC132636
Remote Similarity	0.5929	NPC295478
Remote Similarity	0.5929	NPC44830
Remote Similarity	0.5929	NPC116057
Remote Similarity	0.5929	NPC296712
Remote Similarity	0.592	NPC275467
Remote Similarity	0.5918	NPC316202
Remote Similarity	0.5918	NPC161069
Remote Similarity	0.5918	NPC91953
Remote Similarity	0.5917	NPC215351
Remote Similarity	0.5917	NPC20142

Drug Structure

NPD3651 OpenBabel08211703112D 32 32 0 0 1 0 0 0 0 0999 V2000 -6.0622 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6962 -2.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6962 -2.8660 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 -3.0000 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 0.8660 -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 0.8660 -0.5000 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 -4.5000 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 -2.5981 -3.5000 0.0000 C 0 0 2 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 -1.7321 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 -1.5000 0.0000 C 0 0 1 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 -3.4641 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 -2.0000 0.0000 C 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 -5.1962 0.0000 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 -1.7321 -6.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -4.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 -3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -6.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 -0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -5.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 -4.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -7.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 2 19 1 0 0 0 0 3 19 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 5 12 1 0 0 0 0 7 9 1 0 0 0 0 7 12 2 0 0 0 0 8 10 2 0 0 0 0 8 12 1 0 0 0 0 9 14 2 0 0 0 0 10 14 1 0 0 0 0 11 13 1 0 0 0 0 11 15 1 0 0 0 0 13 6 1 6 0 0 0 13 18 1 0 0 0 0 14 20 1 0 0 0 0 15 23 2 3 0 0 0 15 24 1 0 0 0 0 16 17 1 6 0 0 0 16 19 1 0 0 0 0 16 22 1 0 0 0 0 17 21 2 0 0 0 0 17 25 1 0 0 0 0 18 22 2 3 0 0 0 18 26 1 0 0 0 0 21 28 1 0 0 0 0 23 27 1 0 0 0 0 24 29 1 0 0 0 0 25 30 1 0 0 0 0 26 31 1 0 0 0 0 27 32 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB010501
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	397.18
ALogP	1.7024
MLogP	2.67
XLogP	4.815
HDA	5
HBD	5
Rotatable Bonds	18
TPSA	129.49
RO5 Violation	0