NPASS drugs

Drug Information

Drug ID:	NPD7412
Drug Name:
Molecular Formula:	C30H29Cl2N3O6
Canonical SMILES:	O=C(N([C@H](c1ccc(cc1)c1ccc(cc1)C(=O)O)CN1CCOCC1)C)CN1C(=O)COc2c1cc(Cl)c(c2)Cl
Standard InCHI:	InChI=1S/C30H29Cl2N3O6/c1-33(28(36)17-35-25-14-23(31)24(32)15-27(25)41-18-29(35)37)26(16-34-10-12-40-13-11-34)21-6-2-19(3-7-21)20-4-8-22(9-5-20)30(38)39/h2-9,14-15,26H,10-13,16-18H2,1H3,(H,38,39)/t26-/m0/s1
Standard InCHIKey:	YNBJTYUXPHTSFF-SANMLTNESA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD7412

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	297
0.1-0.2	1572
0.2-0.3	6780
0.3-0.4	6251
0.4-0.5	10803
0.5-0.6	5000
0.6-0.7	187
0.7-0.8	0
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
Remote Similarity	0.6991	NPC232872
Remote Similarity	0.6739	NPC329567
Remote Similarity	0.6739	NPC330683
Remote Similarity	0.6565	NPC329480
Remote Similarity	0.6494	NPC207971
Remote Similarity	0.6491	NPC323858
Remote Similarity	0.6481	NPC478075
Remote Similarity	0.6466	NPC473422
Remote Similarity	0.6466	NPC268077
Remote Similarity	0.641	NPC308943
Remote Similarity	0.6391	NPC5374
Remote Similarity	0.6351	NPC314659
Remote Similarity	0.6345	NPC323198
Remote Similarity	0.6345	NPC329631
Remote Similarity	0.6341	NPC248903
Remote Similarity	0.634	NPC477999
Remote Similarity	0.6311	NPC21425
Remote Similarity	0.6311	NPC148124
Remote Similarity	0.6309	NPC311357
Remote Similarity	0.6306	NPC197335
Remote Similarity	0.6303	NPC471532
Remote Similarity	0.6301	NPC26928
Remote Similarity	0.6296	NPC472114
Remote Similarity	0.6296	NPC472115
Remote Similarity	0.6292	NPC55470
Remote Similarity	0.6291	NPC301163
Remote Similarity	0.629	NPC474815
Remote Similarity	0.6284	NPC471648
Remote Similarity	0.6277	NPC112937
Remote Similarity	0.6277	NPC71124
Remote Similarity	0.627	NPC99724
Remote Similarity	0.6267	NPC262725
Remote Similarity	0.626	NPC122886
Remote Similarity	0.6256	NPC73280
Remote Similarity	0.6255	NPC475609
Remote Similarity	0.6255	NPC288110
Remote Similarity	0.625	NPC30749
Remote Similarity	0.6245	NPC100573
Remote Similarity	0.6245	NPC207873
Remote Similarity	0.6245	NPC471825
Remote Similarity	0.623	NPC170101
Remote Similarity	0.6229	NPC246140
Remote Similarity	0.6229	NPC195787
Remote Similarity	0.6228	NPC28510
Remote Similarity	0.6224	NPC298449
Remote Similarity	0.6215	NPC185031
Remote Similarity	0.6214	NPC77777
Remote Similarity	0.6213	NPC473460
Remote Similarity	0.6201	NPC473004
Remote Similarity	0.6198	NPC471531
Remote Similarity	0.6195	NPC87391
Remote Similarity	0.6189	NPC222046
Remote Similarity	0.6188	NPC166169
Remote Similarity	0.6186	NPC93653
Remote Similarity	0.6184	NPC174629
Remote Similarity	0.6181	NPC301501
Remote Similarity	0.6174	NPC254957
Remote Similarity	0.6173	NPC180210
Remote Similarity	0.6173	NPC321226
Remote Similarity	0.6173	NPC328856
Remote Similarity	0.6173	NPC478046
Remote Similarity	0.6173	NPC314914
Remote Similarity	0.6173	NPC478047
Remote Similarity	0.6169	NPC476436
Remote Similarity	0.6161	NPC270301
Remote Similarity	0.6161	NPC288305
Remote Similarity	0.616	NPC223242
Remote Similarity	0.6157	NPC477590
Remote Similarity	0.6157	NPC469450
Remote Similarity	0.6157	NPC316297
Remote Similarity	0.6157	NPC477585
Remote Similarity	0.6157	NPC199737
Remote Similarity	0.6157	NPC477588
Remote Similarity	0.6157	NPC477586
Remote Similarity	0.6157	NPC314817
Remote Similarity	0.6157	NPC66191
Remote Similarity	0.6154	NPC67904
Remote Similarity	0.6154	NPC138830
Remote Similarity	0.6151	NPC153365
Remote Similarity	0.615	NPC315542
Remote Similarity	0.6148	NPC284236
Remote Similarity	0.6148	NPC316368
Remote Similarity	0.6148	NPC197141
Remote Similarity	0.6145	NPC471513
Remote Similarity	0.6142	NPC314702
Remote Similarity	0.6141	NPC305542
Remote Similarity	0.6141	NPC470481
Remote Similarity	0.6141	NPC470482
Remote Similarity	0.6138	NPC329830
Remote Similarity	0.6137	NPC17677
Remote Similarity	0.6134	NPC222561
Remote Similarity	0.6132	NPC234772
Remote Similarity	0.6132	NPC478048
Remote Similarity	0.6132	NPC38964
Remote Similarity	0.6132	NPC9482
Remote Similarity	0.6129	NPC473449
Remote Similarity	0.6126	NPC160113
Remote Similarity	0.6126	NPC476220
Remote Similarity	0.6124	NPC9373
Remote Similarity	0.6114	NPC45389
Remote Similarity	0.6114	NPC474059
Remote Similarity	0.6111	NPC139373
Remote Similarity	0.6109	NPC469452
Remote Similarity	0.6109	NPC72905
Remote Similarity	0.6109	NPC469451
Remote Similarity	0.6106	NPC469829
Remote Similarity	0.6104	NPC230403
Remote Similarity	0.6102	NPC154922
Remote Similarity	0.61	NPC326333
Remote Similarity	0.6099	NPC315631
Remote Similarity	0.6098	NPC128115
Remote Similarity	0.6091	NPC189661
Remote Similarity	0.6087	NPC316292
Remote Similarity	0.6085	NPC316224
Remote Similarity	0.6083	NPC471561
Remote Similarity	0.6082	NPC82056
Remote Similarity	0.608	NPC473458
Remote Similarity	0.608	NPC257851
Remote Similarity	0.608	NPC186351
Remote Similarity	0.6079	NPC235194
Remote Similarity	0.6078	NPC264938
Remote Similarity	0.6078	NPC184680
Remote Similarity	0.6078	NPC477587
Remote Similarity	0.6078	NPC198401
Remote Similarity	0.6078	NPC477589
Remote Similarity	0.6076	NPC41216
Remote Similarity	0.6073	NPC473502
Remote Similarity	0.6069	NPC137353
Remote Similarity	0.6068	NPC100863
Remote Similarity	0.6067	NPC257266
Remote Similarity	0.6067	NPC212123
Remote Similarity	0.6067	NPC198160
Remote Similarity	0.6063	NPC474814
Remote Similarity	0.6063	NPC112336
Remote Similarity	0.6062	NPC329932
Remote Similarity	0.6061	NPC204970
Remote Similarity	0.6059	NPC266425
Remote Similarity	0.6057	NPC219397
Remote Similarity	0.6055	NPC470784
Remote Similarity	0.6055	NPC474183
Remote Similarity	0.6055	NPC470785
Remote Similarity	0.6052	NPC477258
Remote Similarity	0.6049	NPC326027
Remote Similarity	0.6049	NPC473006
Remote Similarity	0.6048	NPC216612
Remote Similarity	0.6047	NPC476429
Remote Similarity	0.6045	NPC471651
Remote Similarity	0.6044	NPC85613
Remote Similarity	0.6043	NPC469437
Remote Similarity	0.6042	NPC90185
Remote Similarity	0.6042	NPC257728
Remote Similarity	0.6035	NPC116701
Remote Similarity	0.6035	NPC294951
Remote Similarity	0.6034	NPC15987
Remote Similarity	0.6034	NPC470485
Remote Similarity	0.6034	NPC473005
Remote Similarity	0.6032	NPC274268
Remote Similarity	0.6032	NPC477397
Remote Similarity	0.6031	NPC476258
Remote Similarity	0.6031	NPC304837
Remote Similarity	0.6027	NPC127082
Remote Similarity	0.6026	NPC314948
Remote Similarity	0.6023	NPC75179
Remote Similarity	0.6019	NPC476475
Remote Similarity	0.6018	NPC472163
Remote Similarity	0.6018	NPC116096
Remote Similarity	0.6017	NPC477160
Remote Similarity	0.6017	NPC473407
Remote Similarity	0.6017	NPC473378
Remote Similarity	0.6016	NPC131977
Remote Similarity	0.6015	NPC161801
Remote Similarity	0.6009	NPC289776
Remote Similarity	0.6009	NPC191863
Remote Similarity	0.6009	NPC164608
Remote Similarity	0.6009	NPC133470
Remote Similarity	0.6009	NPC473007
Remote Similarity	0.6009	NPC230313
Remote Similarity	0.6008	NPC116178
Remote Similarity	0.6008	NPC127996
Remote Similarity	0.6	NPC132874
Remote Similarity	0.6	NPC182131
Remote Similarity	0.6	NPC138615
Remote Similarity	0.6	NPC314861
Remote Similarity	0.6	NPC208522
Remote Similarity	0.6	NPC218733
Remote Similarity	0.6	NPC477998
Remote Similarity	0.6	NPC265642
Remote Similarity	0.5992	NPC471489
Remote Similarity	0.5992	NPC315914
Remote Similarity	0.5992	NPC194740
Remote Similarity	0.5985	NPC113455
Remote Similarity	0.5984	NPC217903
Remote Similarity	0.5984	NPC321166
Remote Similarity	0.5984	NPC316181
Remote Similarity	0.5984	NPC151781
Remote Similarity	0.5984	NPC478141
Remote Similarity	0.5984	NPC74562
Remote Similarity	0.5983	NPC470787
Remote Similarity	0.5983	NPC108847
Remote Similarity	0.5983	NPC472540

Drug Structure

NPD7412 OpenBabel08211712022D 42 46 0 0 1 0 0 0 0 0999 V2000 3.4641 -0.0000 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 2.0000 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 4.5000 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 0.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 3.5000 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 5.1962 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 6.0622 1.5000 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 -0.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 2.0000 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 -1.7321 -0.0000 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 -0.8660 3.5000 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 -2.5981 4.5000 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 0.0000 -3.0000 0.0000 C 0 0 0 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 1 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 -0.0000 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 -3.4641 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -3.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -4.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 1.5000 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 1.7321 -1.0000 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 6.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 4.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 6.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 33 1 0 0 0 0 2 6 1 0 0 0 0 2 19 2 0 0 0 0 3 7 2 0 0 0 0 3 19 1 0 0 0 0 4 8 1 0 0 0 0 4 20 2 0 0 0 0 5 9 2 0 0 0 0 5 20 1 0 0 0 0 6 21 2 0 0 0 0 7 21 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 34 1 0 0 0 0 11 13 1 0 0 0 0 11 34 1 0 0 0 0 12 40 1 0 0 0 0 13 40 1 0 0 0 0 14 23 2 0 0 0 0 14 25 1 0 0 0 0 15 24 2 0 0 0 0 15 27 1 0 0 0 0 16 34 1 0 0 0 0 17 28 1 0 0 0 0 17 35 1 0 0 0 0 18 29 1 0 0 0 0 18 41 1 0 0 0 0 19 20 1 0 0 0 0 21 26 1 0 0 0 0 22 30 1 0 0 0 0 23 24 1 0 0 0 0 23 31 1 0 0 0 0 24 32 1 0 0 0 0 25 27 2 0 0 0 0 25 35 1 0 0 0 0 26 16 1 6 0 0 0 26 33 1 0 0 0 0 27 41 1 0 0 0 0 28 33 1 0 0 0 0 28 36 2 0 0 0 0 29 35 1 0 0 0 0 29 37 2 0 0 0 0 30 38 1 0 0 0 0 30 39 2 0 0 0 0 38 42 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNCL002018
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	24760693
ChEBI
CAS Number

Drug Properties

Molecular Weight	597.14
ALogP	-0.6095
MLogP	3.55
XLogP	4.94
HDA	8
HBD	1
Rotatable Bonds	13
TPSA	99.62
RO5 Violation	0