NPASS drugs

Drug Information

Drug ID:	NPD7462
Drug Name:
Molecular Formula:	C30H35F2N3O2
Canonical SMILES:	OCCN=c1cc(ccc(c1O)CN1CCN(CC1)C(c1ccc(cc1)F)c1ccc(cc1)F)C(C)C
Standard InCHI:	InChI=1S/C30H35F2N3O2/c1-21(2)24-3-4-25(30(37)28(19-24)33-13-18-36)20-34-14-16-35(17-15-34)29(22-5-9-26(31)10-6-22)23-7-11-27(32)12-8-23/h3-12,19,21,29,36H,13-18,20H2,1-2H3,(H,33,37)
Standard InCHIKey:	UVPCKMJVJLKETQ-UHFFFAOYSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD7462

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	96
0.1-0.2	872
0.2-0.3	5314
0.3-0.4	13211
0.4-0.5	8989
0.5-0.6	2150
0.6-0.7	255
0.7-0.8	3
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	0.7063	NPC292758
Intermediate Similarity	0.7063	NPC65855
Intermediate Similarity	0.7009	NPC470926
Remote Similarity	0.6947	NPC470544
Remote Similarity	0.6935	NPC224610
Remote Similarity	0.6935	NPC113326
Remote Similarity	0.6935	NPC194390
Remote Similarity	0.6935	NPC88267
Remote Similarity	0.6894	NPC470545
Remote Similarity	0.6891	NPC471309
Remote Similarity	0.686	NPC311242
Remote Similarity	0.6842	NPC470546
Remote Similarity	0.6788	NPC307020
Remote Similarity	0.6777	NPC25565
Remote Similarity	0.6765	NPC252878
Remote Similarity	0.6763	NPC476950
Remote Similarity	0.6746	NPC211551
Remote Similarity	0.6741	NPC476990
Remote Similarity	0.6721	NPC473501
Remote Similarity	0.6721	NPC475439
Remote Similarity	0.6715	NPC46427
Remote Similarity	0.6694	NPC469457
Remote Similarity	0.6694	NPC58674
Remote Similarity	0.6694	NPC303045
Remote Similarity	0.6694	NPC161972
Remote Similarity	0.6691	NPC314192
Remote Similarity	0.6691	NPC202521
Remote Similarity	0.6691	NPC71684
Remote Similarity	0.6667	NPC473031
Remote Similarity	0.6643	NPC478079
Remote Similarity	0.6639	NPC74936
Remote Similarity	0.6639	NPC141139
Remote Similarity	0.6639	NPC471307
Remote Similarity	0.6639	NPC209764
Remote Similarity	0.6639	NPC121872
Remote Similarity	0.6639	NPC78041
Remote Similarity	0.6639	NPC159178
Remote Similarity	0.6617	NPC101139
Remote Similarity	0.6614	NPC473418
Remote Similarity	0.6596	NPC469666
Remote Similarity	0.6594	NPC6975
Remote Similarity	0.6593	NPC220698
Remote Similarity	0.6581	NPC203076
Remote Similarity	0.6573	NPC325479
Remote Similarity	0.6557	NPC329430
Remote Similarity	0.6555	NPC470877
Remote Similarity	0.6525	NPC319766
Remote Similarity	0.6519	NPC192209
Remote Similarity	0.6508	NPC239854
Remote Similarity	0.6507	NPC127741
Remote Similarity	0.65	NPC172128
Remote Similarity	0.6496	NPC477061
Remote Similarity	0.6496	NPC45777
Remote Similarity	0.6486	NPC243162
Remote Similarity	0.6479	NPC473322
Remote Similarity	0.6466	NPC35850
Remote Similarity	0.6466	NPC276949
Remote Similarity	0.6446	NPC226438
Remote Similarity	0.6446	NPC245259
Remote Similarity	0.6444	NPC239357
Remote Similarity	0.6434	NPC45033
Remote Similarity	0.6429	NPC228400
Remote Similarity	0.6429	NPC214200
Remote Similarity	0.6419	NPC239762
Remote Similarity	0.6419	NPC163392
Remote Similarity	0.6418	NPC33742
Remote Similarity	0.6389	NPC255447
Remote Similarity	0.6383	NPC47667
Remote Similarity	0.6378	NPC291610
Remote Similarity	0.6377	NPC200964
Remote Similarity	0.6371	NPC471320
Remote Similarity	0.6371	NPC471319
Remote Similarity	0.637	NPC313352
Remote Similarity	0.637	NPC132847
Remote Similarity	0.637	NPC184437
Remote Similarity	0.6364	NPC111428
Remote Similarity	0.6364	NPC40488
Remote Similarity	0.6357	NPC175726
Remote Similarity	0.6357	NPC474695
Remote Similarity	0.6357	NPC35996
Remote Similarity	0.6357	NPC167336
Remote Similarity	0.6357	NPC474082
Remote Similarity	0.6356	NPC3210
Remote Similarity	0.635	NPC264580
Remote Similarity	0.6333	NPC161069
Remote Similarity	0.6329	NPC477156
Remote Similarity	0.6329	NPC477157
Remote Similarity	0.6328	NPC471317
Remote Similarity	0.6328	NPC202613
Remote Similarity	0.6325	NPC104070
Remote Similarity	0.6324	NPC82963
Remote Similarity	0.6319	NPC200589
Remote Similarity	0.6312	NPC285394
Remote Similarity	0.6308	NPC471447
Remote Similarity	0.6301	NPC287401
Remote Similarity	0.6299	NPC254798
Remote Similarity	0.629	NPC108339
Remote Similarity	0.6277	NPC311737
Remote Similarity	0.6277	NPC38458
Remote Similarity	0.6276	NPC130309
Remote Similarity	0.6268	NPC101719
Remote Similarity	0.6267	NPC476989
Remote Similarity	0.6259	NPC326232
Remote Similarity	0.6259	NPC478015
Remote Similarity	0.6259	NPC478016
Remote Similarity	0.6259	NPC478014
Remote Similarity	0.6259	NPC190663
Remote Similarity	0.6259	NPC27833
Remote Similarity	0.6258	NPC473491
Remote Similarity	0.625	NPC471638
Remote Similarity	0.625	NPC317254
Remote Similarity	0.6241	NPC328683
Remote Similarity	0.6241	NPC283130
Remote Similarity	0.6239	NPC14326
Remote Similarity	0.6234	NPC472100
Remote Similarity	0.6233	NPC246079
Remote Similarity	0.6233	NPC53044
Remote Similarity	0.6232	NPC310467
Remote Similarity	0.6232	NPC237420
Remote Similarity	0.6232	NPC314992
Remote Similarity	0.6225	NPC168861
Remote Similarity	0.6222	NPC474544
Remote Similarity	0.6222	NPC1986
Remote Similarity	0.6222	NPC296163
Remote Similarity	0.6212	NPC96224
Remote Similarity	0.6212	NPC24101
Remote Similarity	0.6209	NPC262077
Remote Similarity	0.6204	NPC2265
Remote Similarity	0.6204	NPC315276
Remote Similarity	0.6204	NPC285926
Remote Similarity	0.6204	NPC14672
Remote Similarity	0.62	NPC46098
Remote Similarity	0.62	NPC476259
Remote Similarity	0.62	NPC307357
Remote Similarity	0.62	NPC268841
Remote Similarity	0.6198	NPC12429
Remote Similarity	0.6197	NPC22746
Remote Similarity	0.6197	NPC222466
Remote Similarity	0.619	NPC33168
Remote Similarity	0.6186	NPC119677
Remote Similarity	0.6178	NPC122590
Remote Similarity	0.6176	NPC118202
Remote Similarity	0.6174	NPC68865
Remote Similarity	0.6173	NPC471051
Remote Similarity	0.6173	NPC471053
Remote Similarity	0.6173	NPC471052
Remote Similarity	0.617	NPC84281
Remote Similarity	0.617	NPC474862
Remote Similarity	0.617	NPC213126
Remote Similarity	0.617	NPC109151
Remote Similarity	0.617	NPC160493
Remote Similarity	0.617	NPC169485
Remote Similarity	0.617	NPC317474
Remote Similarity	0.617	NPC291027
Remote Similarity	0.6169	NPC138775
Remote Similarity	0.6169	NPC135121
Remote Similarity	0.6159	NPC169328
Remote Similarity	0.6159	NPC313449
Remote Similarity	0.6154	NPC231986
Remote Similarity	0.6154	NPC4974
Remote Similarity	0.6154	NPC321617
Remote Similarity	0.6149	NPC141050
Remote Similarity	0.6149	NPC471527
Remote Similarity	0.6144	NPC201244
Remote Similarity	0.6144	NPC477217
Remote Similarity	0.6144	NPC209509
Remote Similarity	0.6143	NPC302169
Remote Similarity	0.614	NPC271642
Remote Similarity	0.6136	NPC142297
Remote Similarity	0.6134	NPC169016
Remote Similarity	0.6133	NPC77992
Remote Similarity	0.6127	NPC471314
Remote Similarity	0.6127	NPC471315
Remote Similarity	0.6122	NPC257390
Remote Similarity	0.6122	NPC8761
Remote Similarity	0.6122	NPC246913
Remote Similarity	0.6122	NPC44805
Remote Similarity	0.6119	NPC319579
Remote Similarity	0.6119	NPC474149
Remote Similarity	0.6118	NPC212850
Remote Similarity	0.6118	NPC83289
Remote Similarity	0.6118	NPC189724
Remote Similarity	0.6111	NPC476249
Remote Similarity	0.6107	NPC143516
Remote Similarity	0.6104	NPC314114
Remote Similarity	0.6104	NPC472103
Remote Similarity	0.6103	NPC187036
Remote Similarity	0.6098	NPC316108
Remote Similarity	0.609	NPC245974
Remote Similarity	0.6081	NPC3202
Remote Similarity	0.6078	NPC476978
Remote Similarity	0.6078	NPC52748
Remote Similarity	0.6077	NPC471310
Remote Similarity	0.6076	NPC473341
Remote Similarity	0.6074	NPC289776
Remote Similarity	0.6074	NPC191863
Remote Similarity	0.6074	NPC133470
Remote Similarity	0.6071	NPC283760
Remote Similarity	0.6067	NPC478140
Remote Similarity	0.6067	NPC471265

Drug Structure

NPD7462 OpenBabel08211712022D 39 42 0 0 0 0 0 0 0 0999 V2000 -3.7824 1.0864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6530 -0.6408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8565 1.2658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9010 1.5605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1214 -2.0028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3894 -2.0028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1214 0.9972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9874 -0.5028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1214 -3.0028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3894 -3.0028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9874 1.4972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8535 -0.0028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1185 -2.3688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5233 1.4972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6573 -0.0028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3894 0.9972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5233 -0.5028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8237 -3.3244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7219 -0.5311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7913 1.4972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2191 0.2602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2554 -1.5028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1214 -0.0028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2219 0.3349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0747 0.9972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2554 -3.5028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8535 0.9972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7331 -0.6802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2554 -0.5028 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 4.2554 -4.5028 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 7.7195 1.4972 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.4383 -1.6357 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6573 0.9972 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3894 -0.0028 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5039 -4.0574 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9309 -0.3653 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2091 -5.0130 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0799 -1.3542 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 2 21 1 0 0 0 0 3 4 2 0 0 0 0 3 24 1 0 0 0 0 4 25 1 0 0 0 0 5 9 1 0 0 0 0 5 22 2 0 0 0 0 6 10 2 0 0 0 0 6 22 1 0 0 0 0 7 11 1 0 0 0 0 7 23 2 0 0 0 0 8 12 2 0 0 0 0 8 23 1 0 0 0 0 9 26 2 0 0 0 0 10 26 1 0 0 0 0 11 27 2 0 0 0 0 12 27 1 0 0 0 0 13 18 1 0 0 0 0 13 33 1 0 0 0 0 14 16 1 0 0 0 0 14 34 1 0 0 0 0 15 17 1 0 0 0 0 15 34 1 0 0 0 0 16 35 1 0 0 0 0 17 35 1 0 0 0 0 18 36 1 0 0 0 0 19 24 2 0 0 0 0 19 28 1 0 0 0 0 20 25 1 0 0 0 0 20 34 1 0 0 0 0 21 24 1 0 0 0 0 22 29 1 0 0 0 0 23 29 1 0 0 0 0 25 30 2 0 0 0 0 26 31 1 0 0 0 0 27 32 1 0 0 0 0 28 30 1 0 0 0 0 28 33 2 3 0 0 0 29 35 1 0 0 0 0 30 37 1 0 0 0 0 36 38 1 0 0 0 0 37 39 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNC004379
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	132417
ChEBI
CAS Number

Drug Properties

Molecular Weight	507.27
ALogP	1.1418
MLogP	3.99
XLogP	5.273
HDA	5
HBD	2
Rotatable Bonds	14
TPSA	59.3
RO5 Violation	1