NPASS drugs

Drug Information

Drug ID:	NPD7443
Drug Name:
Molecular Formula:	C30H33ClN4O2
Canonical SMILES:	NCCCN([C@@H](c1nc2cc(Cl)ccc2c(=O)n1Cc1ccccc1)C(C)C)C(=O)c1ccc(cc1)C
Standard InCHI:	InChI=1S/C30H33ClN4O2/c1-20(2)27(34(17-7-16-32)29(36)23-12-10-21(3)11-13-23)28-33-26-18-24(31)14-15-25(26)30(37)35(28)19-22-8-5-4-6-9-22/h4-6,8-15,18,20,27H,7,16-17,19,32H2,1-3H3/t27-/m1/s1
Standard InCHIKey:	QJZRFPJCWMNVAV-HHHXNRCGSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD7443

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	381
0.1-0.2	2733
0.2-0.3	11448
0.3-0.4	11994
0.4-0.5	3133
0.5-0.6	1064
0.6-0.7	121
0.7-0.8	16
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	0.7904	NPC84317
Intermediate Similarity	0.7811	NPC154478
Intermediate Similarity	0.7673	NPC300299
Intermediate Similarity	0.7595	NPC207428
Intermediate Similarity	0.7546	NPC2823
Intermediate Similarity	0.7423	NPC83214
Intermediate Similarity	0.7368	NPC295021
Intermediate Similarity	0.7209	NPC117032
Intermediate Similarity	0.7169	NPC207554
Intermediate Similarity	0.7135	NPC471130
Intermediate Similarity	0.7118	NPC324445
Intermediate Similarity	0.7079	NPC189116
Intermediate Similarity	0.7022	NPC88970
Intermediate Similarity	0.7005	NPC21429
Intermediate Similarity	0.7	NPC471195
Intermediate Similarity	0.7	NPC471196
Remote Similarity	0.6983	NPC138293
Remote Similarity	0.6983	NPC113056
Remote Similarity	0.697	NPC316104
Remote Similarity	0.697	NPC162417
Remote Similarity	0.6888	NPC106118
Remote Similarity	0.6816	NPC472538
Remote Similarity	0.6766	NPC225400
Remote Similarity	0.6733	NPC470786
Remote Similarity	0.6733	NPC471155
Remote Similarity	0.6725	NPC471164
Remote Similarity	0.67	NPC270241
Remote Similarity	0.665	NPC6865
Remote Similarity	0.665	NPC153980
Remote Similarity	0.6647	NPC122553
Remote Similarity	0.6646	NPC257490
Remote Similarity	0.6616	NPC471199
Remote Similarity	0.6609	NPC136002
Remote Similarity	0.6602	NPC72956
Remote Similarity	0.6601	NPC471191
Remote Similarity	0.6599	NPC198401
Remote Similarity	0.6584	NPC258531
Remote Similarity	0.6584	NPC112373
Remote Similarity	0.6584	NPC161956
Remote Similarity	0.6579	NPC88110
Remote Similarity	0.6543	NPC103292
Remote Similarity	0.6532	NPC471574
Remote Similarity	0.6528	NPC133003
Remote Similarity	0.6526	NPC474041
Remote Similarity	0.6522	NPC291962
Remote Similarity	0.6522	NPC177684
Remote Similarity	0.6502	NPC295548
Remote Similarity	0.6495	NPC17273
Remote Similarity	0.6495	NPC135601
Remote Similarity	0.6495	NPC141612
Remote Similarity	0.6493	NPC248601
Remote Similarity	0.6491	NPC325599
Remote Similarity	0.649	NPC471193
Remote Similarity	0.649	NPC471194
Remote Similarity	0.6484	NPC104345
Remote Similarity	0.6481	NPC179605
Remote Similarity	0.6481	NPC279385
Remote Similarity	0.6476	NPC471192
Remote Similarity	0.6474	NPC14849
Remote Similarity	0.6474	NPC474081
Remote Similarity	0.645	NPC472542
Remote Similarity	0.645	NPC472541
Remote Similarity	0.6447	NPC92803
Remote Similarity	0.6445	NPC471197
Remote Similarity	0.6437	NPC316202
Remote Similarity	0.6421	NPC475607
Remote Similarity	0.6415	NPC471198
Remote Similarity	0.6404	NPC254798
Remote Similarity	0.64	NPC472539
Remote Similarity	0.64	NPC470787
Remote Similarity	0.64	NPC472540
Remote Similarity	0.6368	NPC328611
Remote Similarity	0.6368	NPC475594
Remote Similarity	0.6354	NPC475761
Remote Similarity	0.6354	NPC131450
Remote Similarity	0.6354	NPC147298
Remote Similarity	0.6354	NPC182057
Remote Similarity	0.6349	NPC355
Remote Similarity	0.6345	NPC18890
Remote Similarity	0.6335	NPC471743
Remote Similarity	0.6304	NPC477887
Remote Similarity	0.6303	NPC39818
Remote Similarity	0.6298	NPC285192
Remote Similarity	0.6294	NPC126458
Remote Similarity	0.6283	NPC248862
Remote Similarity	0.6279	NPC313352
Remote Similarity	0.6271	NPC314287
Remote Similarity	0.6257	NPC40364
Remote Similarity	0.6256	NPC470205
Remote Similarity	0.6243	NPC475248
Remote Similarity	0.6243	NPC63047
Remote Similarity	0.6231	NPC324091
Remote Similarity	0.6216	NPC222029
Remote Similarity	0.6211	NPC471943
Remote Similarity	0.6207	NPC134657
Remote Similarity	0.6205	NPC268534
Remote Similarity	0.6193	NPC130251
Remote Similarity	0.6176	NPC209389
Remote Similarity	0.6171	NPC132636
Remote Similarity	0.6163	NPC53044
Remote Similarity	0.6158	NPC301760
Remote Similarity	0.6154	NPC322433
Remote Similarity	0.614	NPC15384
Remote Similarity	0.614	NPC244425
Remote Similarity	0.6139	NPC164802
Remote Similarity	0.6119	NPC276430
Remote Similarity	0.6118	NPC469949
Remote Similarity	0.6114	NPC469529
Remote Similarity	0.6111	NPC307396
Remote Similarity	0.6098	NPC313449
Remote Similarity	0.6096	NPC276085
Remote Similarity	0.6095	NPC79698
Remote Similarity	0.6082	NPC313722
Remote Similarity	0.6076	NPC172170
Remote Similarity	0.6075	NPC471663
Remote Similarity	0.6074	NPC288232
Remote Similarity	0.6071	NPC254698
Remote Similarity	0.6064	NPC27904
Remote Similarity	0.6064	NPC68650
Remote Similarity	0.6062	NPC242269
Remote Similarity	0.6061	NPC220698
Remote Similarity	0.6054	NPC471132
Remote Similarity	0.605	NPC473815
Remote Similarity	0.6047	NPC472245
Remote Similarity	0.6038	NPC77294
Remote Similarity	0.6033	NPC66936
Remote Similarity	0.6032	NPC133470
Remote Similarity	0.6032	NPC469741
Remote Similarity	0.6032	NPC191863
Remote Similarity	0.6032	NPC289776
Remote Similarity	0.6024	NPC226143
Remote Similarity	0.602	NPC473666
Remote Similarity	0.6013	NPC473498
Remote Similarity	0.6012	NPC316746
Remote Similarity	0.6011	NPC473003
Remote Similarity	0.601	NPC272458
Remote Similarity	0.6	NPC220851
Remote Similarity	0.599	NPC286994
Remote Similarity	0.599	NPC475685
Remote Similarity	0.5988	NPC111428
Remote Similarity	0.5988	NPC150863
Remote Similarity	0.598	NPC477003
Remote Similarity	0.5977	NPC325479
Remote Similarity	0.5964	NPC157931
Remote Similarity	0.5964	NPC257851
Remote Similarity	0.5959	NPC472118
Remote Similarity	0.5954	NPC314431
Remote Similarity	0.5952	NPC317701
Remote Similarity	0.5952	NPC71684
Remote Similarity	0.595	NPC99939
Remote Similarity	0.595	NPC476341
Remote Similarity	0.595	NPC316141
Remote Similarity	0.595	NPC308931
Remote Similarity	0.5943	NPC16249
Remote Similarity	0.5941	NPC192533
Remote Similarity	0.5938	NPC279527
Remote Similarity	0.5938	NPC214960
Remote Similarity	0.5938	NPC66777
Remote Similarity	0.5938	NPC471762
Remote Similarity	0.5933	NPC471944
Remote Similarity	0.5928	NPC318183
Remote Similarity	0.5924	NPC237649
Remote Similarity	0.5924	NPC300596
Remote Similarity	0.592	NPC150308
Remote Similarity	0.5915	NPC113099
Remote Similarity	0.5914	NPC473002
Remote Similarity	0.5912	NPC469537
Remote Similarity	0.5904	NPC192209
Remote Similarity	0.5904	NPC476464
Remote Similarity	0.5896	NPC473322
Remote Similarity	0.5886	NPC473962
Remote Similarity	0.5882	NPC476460
Remote Similarity	0.5882	NPC283130
Remote Similarity	0.5882	NPC469903
Remote Similarity	0.5882	NPC328683
Remote Similarity	0.5866	NPC469560
Remote Similarity	0.5862	NPC194562
Remote Similarity	0.5862	NPC280807
Remote Similarity	0.5854	NPC296163
Remote Similarity	0.585	NPC470317
Remote Similarity	0.5846	NPC292265
Remote Similarity	0.5843	NPC239357
Remote Similarity	0.5838	NPC307437
Remote Similarity	0.5838	NPC58827
Remote Similarity	0.5838	NPC72473
Remote Similarity	0.5829	NPC255447
Remote Similarity	0.5825	NPC469904
Remote Similarity	0.5821	NPC467063
Remote Similarity	0.5821	NPC228835
Remote Similarity	0.5819	NPC253476
Remote Similarity	0.5816	NPC161861
Remote Similarity	0.5814	NPC474926
Remote Similarity	0.5808	NPC470545
Remote Similarity	0.5808	NPC473001
Remote Similarity	0.5806	NPC473329
Remote Similarity	0.5806	NPC144691
Remote Similarity	0.5801	NPC186284
Remote Similarity	0.5801	NPC22082
Remote Similarity	0.5799	NPC147983
Remote Similarity	0.5799	NPC177996

Drug Structure

NPD7443 OpenBabel08211712022D 39 42 0 0 1 0 0 0 0 0999 V2000 1.7321 3.0000 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 6.0622 -0.5000 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 1.7321 -3.0000 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 2.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -2.0000 0.0000 C 0 0 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 4.3301 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -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 1.7321 0.0000 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 0.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 0.0000 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 3.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 1.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0000 1.0000 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 -0.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 1.5000 0.0000 Cl 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 1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 -1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 2 20 1 0 0 0 0 3 21 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 5 8 1 0 0 0 0 6 9 2 0 0 0 0 7 16 1 0 0 0 0 7 17 1 0 0 0 0 8 22 2 0 0 0 0 9 22 1 0 0 0 0 10 12 1 0 0 0 0 10 21 2 0 0 0 0 11 13 2 0 0 0 0 11 21 1 0 0 0 0 12 23 2 0 0 0 0 13 23 1 0 0 0 0 14 15 2 0 0 0 0 14 24 1 0 0 0 0 15 25 1 0 0 0 0 16 32 1 0 0 0 0 17 34 1 0 0 0 0 18 24 2 0 0 0 0 18 26 1 0 0 0 0 19 22 1 0 0 0 0 19 35 1 0 0 0 0 23 29 1 0 0 0 0 24 31 1 0 0 0 0 25 26 2 0 0 0 0 25 30 1 0 0 0 0 26 33 1 0 0 0 0 27 20 1 1 0 0 0 27 28 1 0 0 0 0 27 34 1 0 0 0 0 28 33 2 0 0 0 0 28 35 1 0 0 0 0 29 34 1 0 0 0 0 29 36 2 0 0 0 0 30 35 1 0 0 0 0 30 37 2 0 0 0 0 32 38 1 0 0 0 0 32 39 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DCL000139
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	6851740
ChEBI
CAS Number

Drug Properties

Molecular Weight	516.23
ALogP	-0.4359
MLogP	3.99
XLogP	7.898
HDA	6
HBD	1
Rotatable Bonds	15
TPSA	79
RO5 Violation	1