NPASS drugs

Drug Information

Drug ID:	NPD6511
Drug Name:	Pd-0166285
Molecular Formula:	C26H27Cl2N5O2
Canonical SMILES:	CCN(CCOc1ccc(cc1)N=c1[nH]cc2c(n1)n(C)c(=O)c(c2)c1c(Cl)cccc1Cl)CC
Standard InCHI:	InChI=1S/C26H27Cl2N5O2/c1-4-33(5-2)13-14-35-19-11-9-18(10-12-19)30-26-29-16-17-15-20(25(34)32(3)24(17)31-26)23-21(27)7-6-8-22(23)28/h6-12,15-16H,4-5,13-14H2,1-3H3,(H,29,30,31)
Standard InCHIKey:	IFPPYSWJNWHOLQ-UHFFFAOYSA-N
Max Developmental Stage:	Phase 1
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD6511

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	300
0.1-0.2	2272
0.2-0.3	9714
0.3-0.4	2999
0.4-0.5	12953
0.5-0.6	2512
0.6-0.7	139
0.7-0.8	1
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	0.7122	NPC198401
Remote Similarity	0.681	NPC471614
Remote Similarity	0.6755	NPC9373
Remote Similarity	0.6633	NPC93653
Remote Similarity	0.662	NPC473460
Remote Similarity	0.6606	NPC16249
Remote Similarity	0.6594	NPC257851
Remote Similarity	0.6594	NPC157931
Remote Similarity	0.6576	NPC29650
Remote Similarity	0.6541	NPC138365
Remote Similarity	0.6528	NPC214368
Remote Similarity	0.6522	NPC266425
Remote Similarity	0.6485	NPC228206
Remote Similarity	0.6438	NPC473422
Remote Similarity	0.6411	NPC235194
Remote Similarity	0.6396	NPC84317
Remote Similarity	0.6394	NPC314659
Remote Similarity	0.6388	NPC248601
Remote Similarity	0.6373	NPC73280
Remote Similarity	0.6368	NPC471196
Remote Similarity	0.6368	NPC471195
Remote Similarity	0.6352	NPC66777
Remote Similarity	0.6352	NPC471762
Remote Similarity	0.6351	NPC232872
Remote Similarity	0.6347	NPC311357
Remote Similarity	0.6346	NPC270301
Remote Similarity	0.6346	NPC197335
Remote Similarity	0.6344	NPC471197
Remote Similarity	0.6337	NPC314861
Remote Similarity	0.6332	NPC154478
Remote Similarity	0.6332	NPC301163
Remote Similarity	0.6323	NPC471561
Remote Similarity	0.6316	NPC469831
Remote Similarity	0.6316	NPC471198
Remote Similarity	0.6306	NPC194699
Remote Similarity	0.6306	NPC471155
Remote Similarity	0.6306	NPC219350
Remote Similarity	0.6303	NPC87391
Remote Similarity	0.6287	NPC299582
Remote Similarity	0.6287	NPC254700
Remote Similarity	0.6285	NPC329480
Remote Similarity	0.6279	NPC471825
Remote Similarity	0.6278	NPC270241
Remote Similarity	0.6272	NPC313327
Remote Similarity	0.6262	NPC92803
Remote Similarity	0.6261	NPC225400
Remote Similarity	0.6256	NPC473007
Remote Similarity	0.6256	NPC315542
Remote Similarity	0.625	NPC308197
Remote Similarity	0.6244	NPC471648
Remote Similarity	0.6244	NPC18890
Remote Similarity	0.6233	NPC472538
Remote Similarity	0.6233	NPC470786
Remote Similarity	0.6231	NPC315257
Remote Similarity	0.6211	NPC323858
Remote Similarity	0.6205	NPC285192
Remote Similarity	0.6202	NPC143450
Remote Similarity	0.62	NPC319320
Remote Similarity	0.62	NPC287757
Remote Similarity	0.6195	NPC277306
Remote Similarity	0.6195	NPC469442
Remote Similarity	0.619	NPC288305
Remote Similarity	0.6188	NPC191863
Remote Similarity	0.6188	NPC289776
Remote Similarity	0.6188	NPC133470
Remote Similarity	0.6176	NPC471652
Remote Similarity	0.6164	NPC100863
Remote Similarity	0.6158	NPC77992
Remote Similarity	0.6154	NPC56271
Remote Similarity	0.615	NPC262725
Remote Similarity	0.615	NPC14390
Remote Similarity	0.6146	NPC212850
Remote Similarity	0.6146	NPC189724
Remote Similarity	0.6146	NPC83289
Remote Similarity	0.6146	NPC66490
Remote Similarity	0.614	NPC473008
Remote Similarity	0.614	NPC283207
Remote Similarity	0.614	NPC25539
Remote Similarity	0.6139	NPC231862
Remote Similarity	0.6134	NPC473804
Remote Similarity	0.6132	NPC469829
Remote Similarity	0.6126	NPC471316
Remote Similarity	0.6124	NPC315631
Remote Similarity	0.6123	NPC326333
Remote Similarity	0.6123	NPC471532
Remote Similarity	0.6121	NPC274268
Remote Similarity	0.6117	NPC208022
Remote Similarity	0.6116	NPC477161
Remote Similarity	0.6114	NPC28368
Remote Similarity	0.6103	NPC247298
Remote Similarity	0.6103	NPC313886
Remote Similarity	0.6103	NPC119569
Remote Similarity	0.6091	NPC242000
Remote Similarity	0.6089	NPC478075
Remote Similarity	0.6085	NPC169766
Remote Similarity	0.6078	NPC138293
Remote Similarity	0.6078	NPC189116
Remote Similarity	0.6078	NPC113056
Remote Similarity	0.6077	NPC8467
Remote Similarity	0.6073	NPC108847
Remote Similarity	0.607	NPC326027
Remote Similarity	0.6066	NPC85613
Remote Similarity	0.6066	NPC5167
Remote Similarity	0.6065	NPC174629
Remote Similarity	0.6062	NPC205926
Remote Similarity	0.6061	NPC244425
Remote Similarity	0.6061	NPC15384
Remote Similarity	0.6055	NPC328763
Remote Similarity	0.6052	NPC472099
Remote Similarity	0.6049	NPC471130
Remote Similarity	0.6047	NPC469830
Remote Similarity	0.6043	NPC316297
Remote Similarity	0.6043	NPC66191
Remote Similarity	0.6043	NPC314817
Remote Similarity	0.6043	NPC471306
Remote Similarity	0.6043	NPC50562
Remote Similarity	0.6043	NPC471321
Remote Similarity	0.6042	NPC319645
Remote Similarity	0.6041	NPC245974
Remote Similarity	0.6037	NPC475411
Remote Similarity	0.6029	NPC88970
Remote Similarity	0.6029	NPC57105
Remote Similarity	0.6029	NPC164608
Remote Similarity	0.6028	NPC138083
Remote Similarity	0.6027	NPC230313
Remote Similarity	0.6027	NPC264938
Remote Similarity	0.6027	NPC295548
Remote Similarity	0.6022	NPC218323
Remote Similarity	0.6019	NPC127362
Remote Similarity	0.6017	NPC67658
Remote Similarity	0.6016	NPC303374
Remote Similarity	0.6016	NPC313627
Remote Similarity	0.6011	NPC231382
Remote Similarity	0.601	NPC469243
Remote Similarity	0.601	NPC324081
Remote Similarity	0.6009	NPC168209
Remote Similarity	0.6	NPC475607
Remote Similarity	0.6	NPC150308
Remote Similarity	0.6	NPC297584
Remote Similarity	0.6	NPC223207
Remote Similarity	0.5991	NPC478005
Remote Similarity	0.5991	NPC45389
Remote Similarity	0.5991	NPC473569
Remote Similarity	0.5991	NPC283810
Remote Similarity	0.599	NPC471651
Remote Similarity	0.599	NPC307682
Remote Similarity	0.5984	NPC49583
Remote Similarity	0.5983	NPC478007
Remote Similarity	0.5983	NPC323969
Remote Similarity	0.5982	NPC473005
Remote Similarity	0.5981	NPC307640
Remote Similarity	0.5972	NPC14849
Remote Similarity	0.5972	NPC474081
Remote Similarity	0.5971	NPC304074
Remote Similarity	0.5971	NPC290755
Remote Similarity	0.5971	NPC471771
Remote Similarity	0.5964	NPC138830
Remote Similarity	0.5964	NPC469443
Remote Similarity	0.5963	NPC1820
Remote Similarity	0.5963	NPC470728
Remote Similarity	0.5956	NPC207971
Remote Similarity	0.5956	NPC41216
Remote Similarity	0.5955	NPC243626
Remote Similarity	0.5952	NPC475594
Remote Similarity	0.5948	NPC471531
Remote Similarity	0.5946	NPC112937
Remote Similarity	0.5946	NPC255253
Remote Similarity	0.5946	NPC71124
Remote Similarity	0.5946	NPC323662
Remote Similarity	0.5943	NPC182057
Remote Similarity	0.5943	NPC147298
Remote Similarity	0.5943	NPC269750
Remote Similarity	0.5943	NPC131450
Remote Similarity	0.5943	NPC194671
Remote Similarity	0.5943	NPC474041
Remote Similarity	0.594	NPC153923
Remote Similarity	0.5939	NPC197125
Remote Similarity	0.5939	NPC476651
Remote Similarity	0.5938	NPC13826
Remote Similarity	0.5938	NPC209195
Remote Similarity	0.5936	NPC204970
Remote Similarity	0.5936	NPC473004
Remote Similarity	0.5935	NPC471785
Remote Similarity	0.5934	NPC196718
Remote Similarity	0.5933	NPC85482
Remote Similarity	0.5932	NPC478008
Remote Similarity	0.5932	NPC175150
Remote Similarity	0.5932	NPC243633
Remote Similarity	0.5931	NPC475544
Remote Similarity	0.5929	NPC268077
Remote Similarity	0.5928	NPC470787
Remote Similarity	0.5928	NPC472540
Remote Similarity	0.5928	NPC470023
Remote Similarity	0.5928	NPC472539
Remote Similarity	0.5926	NPC116007
Remote Similarity	0.592	NPC13397
Remote Similarity	0.5919	NPC106118
Remote Similarity	0.5919	NPC5374
Remote Similarity	0.5917	NPC240130
Remote Similarity	0.5917	NPC51047

Drug Structure

NPD6511 OpenBabel08211710072D 36 39 0 0 0 0 0 0 0 0999 V2000 -8.6603 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9282 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 -8.6603 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7942 0.5000 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 5.1962 2.0000 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 -3.4641 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 -4.3301 0.5000 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 -6.9282 2.0000 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 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 0.8660 1.5000 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 -4.3301 1.5000 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 4.3301 1.5000 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 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 2.5981 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 4.3301 0.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 3.5000 0.0000 Cl 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 0.0000 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 1.7321 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.7942 1.5000 0.0000 N 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 -5.1962 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 2.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 3 32 1 0 0 0 0 4 33 1 0 0 0 0 5 33 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 7 21 1 0 0 0 0 8 22 2 0 0 0 0 9 11 1 0 0 0 0 9 18 2 0 0 0 0 10 12 2 0 0 0 0 10 18 1 0 0 0 0 11 19 2 0 0 0 0 12 19 1 0 0 0 0 13 14 1 0 0 0 0 13 33 1 0 0 0 0 14 35 1 0 0 0 0 15 17 1 0 0 0 0 15 20 2 0 0 0 0 16 17 2 0 0 0 0 16 29 1 0 0 0 0 17 24 1 0 0 0 0 18 30 1 0 0 0 0 19 35 1 0 0 0 0 20 23 1 0 0 0 0 20 25 1 0 0 0 0 21 23 2 0 0 0 0 21 27 1 0 0 0 0 22 23 1 0 0 0 0 22 28 1 0 0 0 0 24 31 2 0 0 0 0 24 32 1 0 0 0 0 25 32 1 0 0 0 0 25 34 2 0 0 0 0 26 29 1 0 0 0 0 26 30 2 3 0 0 0 26 31 1 0 0 0 0 29 36 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNC001100
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	5311382
ChEBI
CAS Number

Drug Properties

Molecular Weight	511.15
ALogP	0.9975
MLogP	3.33
XLogP	4.885
HDA	6
HBD	1
Rotatable Bonds	13
TPSA	69.53
RO5 Violation	0