NPASS drugs

Drug Information

Drug ID:	NPD7286
Drug Name:	Tipelukast
Molecular Formula:	C29H38O7S
Canonical SMILES:	CCCc1c(OCCCSc2ccc(c(c2CCC)O)C(=O)C)ccc(c1OCCCC(=O)O)C(=O)C
Standard InCHI:	InChI=1S/C29H38O7S/c1-5-9-23-25(14-12-22(20(4)31)29(23)36-16-7-11-27(32)33)35-17-8-18-37-26-15-13-21(19(3)30)28(34)24(26)10-6-2/h12-15,34H,5-11,16-18H2,1-4H3,(H,32,33)
Standard InCHIKey:	KPWYNAGOBXLMSE-UHFFFAOYSA-N
Max Developmental Stage:	Phase 2
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD7286

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	282
0.1-0.2	1417
0.2-0.3	3257
0.3-0.4	7680
0.4-0.5	5810
0.5-0.6	3465
0.6-0.7	4949
0.7-0.8	3747
0.8-0.85	283
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	0.8272	NPC469953
Intermediate Similarity	0.8272	NPC236766
Intermediate Similarity	0.8272	NPC197252
Intermediate Similarity	0.8239	NPC124269
Intermediate Similarity	0.8232	NPC39195
Intermediate Similarity	0.8232	NPC145467
Intermediate Similarity	0.821	NPC164980
Intermediate Similarity	0.821	NPC310130
Intermediate Similarity	0.821	NPC149026
Intermediate Similarity	0.821	NPC221432
Intermediate Similarity	0.821	NPC175504
Intermediate Similarity	0.821	NPC169591
Intermediate Similarity	0.821	NPC143896
Intermediate Similarity	0.821	NPC75049
Intermediate Similarity	0.821	NPC68104
Intermediate Similarity	0.821	NPC185276
Intermediate Similarity	0.821	NPC39329
Intermediate Similarity	0.821	NPC257097
Intermediate Similarity	0.821	NPC91560
Intermediate Similarity	0.821	NPC150408
Intermediate Similarity	0.8199	NPC3188
Intermediate Similarity	0.8199	NPC110969
Intermediate Similarity	0.8182	NPC317492
Intermediate Similarity	0.8176	NPC472419
Intermediate Similarity	0.8176	NPC188879
Intermediate Similarity	0.8171	NPC308200
Intermediate Similarity	0.816	NPC235217
Intermediate Similarity	0.816	NPC473014
Intermediate Similarity	0.816	NPC311741
Intermediate Similarity	0.816	NPC473015
Intermediate Similarity	0.816	NPC473013
Intermediate Similarity	0.816	NPC469935
Intermediate Similarity	0.816	NPC234629
Intermediate Similarity	0.816	NPC178627
Intermediate Similarity	0.816	NPC209040
Intermediate Similarity	0.8148	NPC78
Intermediate Similarity	0.8148	NPC177354
Intermediate Similarity	0.8148	NPC107572
Intermediate Similarity	0.8148	NPC226636
Intermediate Similarity	0.8148	NPC227579
Intermediate Similarity	0.8148	NPC36181
Intermediate Similarity	0.8148	NPC194432
Intermediate Similarity	0.8148	NPC1089
Intermediate Similarity	0.8148	NPC306829
Intermediate Similarity	0.8148	NPC182852
Intermediate Similarity	0.8148	NPC223500
Intermediate Similarity	0.8148	NPC11561
Intermediate Similarity	0.8148	NPC324134
Intermediate Similarity	0.8148	NPC76372
Intermediate Similarity	0.8148	NPC166934
Intermediate Similarity	0.8148	NPC64915
Intermediate Similarity	0.8148	NPC125855
Intermediate Similarity	0.8148	NPC167624
Intermediate Similarity	0.8148	NPC228504
Intermediate Similarity	0.8148	NPC32739
Intermediate Similarity	0.8148	NPC37496
Intermediate Similarity	0.8148	NPC40833
Intermediate Similarity	0.8148	NPC76338
Intermediate Similarity	0.8148	NPC148757
Intermediate Similarity	0.8148	NPC66515
Intermediate Similarity	0.8148	NPC328164
Intermediate Similarity	0.8148	NPC265040
Intermediate Similarity	0.8148	NPC166482
Intermediate Similarity	0.8148	NPC10937
Intermediate Similarity	0.8148	NPC296917
Intermediate Similarity	0.8148	NPC220998
Intermediate Similarity	0.8148	NPC161506
Intermediate Similarity	0.8148	NPC324436
Intermediate Similarity	0.8137	NPC261227
Intermediate Similarity	0.8137	NPC159275
Intermediate Similarity	0.8137	NPC307990
Intermediate Similarity	0.8137	NPC16455
Intermediate Similarity	0.8137	NPC69769
Intermediate Similarity	0.8137	NPC471587
Intermediate Similarity	0.8137	NPC172986
Intermediate Similarity	0.8137	NPC270883
Intermediate Similarity	0.8137	NPC241100
Intermediate Similarity	0.8133	NPC474735
Intermediate Similarity	0.8121	NPC132592
Intermediate Similarity	0.8121	NPC160821
Intermediate Similarity	0.8121	NPC168085
Intermediate Similarity	0.8121	NPC266572
Intermediate Similarity	0.8113	NPC477242
Intermediate Similarity	0.8113	NPC477244
Intermediate Similarity	0.8113	NPC186838
Intermediate Similarity	0.8113	NPC41461
Intermediate Similarity	0.8113	NPC25287
Intermediate Similarity	0.8113	NPC150399
Intermediate Similarity	0.8113	NPC249606
Intermediate Similarity	0.8113	NPC274109
Intermediate Similarity	0.8113	NPC66349
Intermediate Similarity	0.8113	NPC1486
Intermediate Similarity	0.8113	NPC240593
Intermediate Similarity	0.8113	NPC12165
Intermediate Similarity	0.8113	NPC98115
Intermediate Similarity	0.8113	NPC477243
Intermediate Similarity	0.8113	NPC168105
Intermediate Similarity	0.811	NPC181388
Intermediate Similarity	0.811	NPC470322
Intermediate Similarity	0.811	NPC472629
Intermediate Similarity	0.811	NPC127059
Intermediate Similarity	0.811	NPC154217
Intermediate Similarity	0.811	NPC299011
Intermediate Similarity	0.811	NPC285630
Intermediate Similarity	0.8098	NPC214166
Intermediate Similarity	0.8098	NPC112791
Intermediate Similarity	0.8098	NPC106985
Intermediate Similarity	0.8098	NPC94794
Intermediate Similarity	0.8098	NPC85162
Intermediate Similarity	0.8098	NPC470296
Intermediate Similarity	0.8098	NPC77794
Intermediate Similarity	0.8098	NPC196459
Intermediate Similarity	0.8098	NPC278249
Intermediate Similarity	0.8098	NPC316816
Intermediate Similarity	0.8098	NPC125894
Intermediate Similarity	0.8098	NPC223812
Intermediate Similarity	0.8098	NPC188632
Intermediate Similarity	0.8098	NPC107177
Intermediate Similarity	0.8098	NPC478086
Intermediate Similarity	0.8098	NPC166138
Intermediate Similarity	0.8098	NPC87609
Intermediate Similarity	0.8098	NPC18585
Intermediate Similarity	0.8098	NPC81697
Intermediate Similarity	0.8086	NPC248372
Intermediate Similarity	0.8086	NPC282300
Intermediate Similarity	0.8086	NPC205006
Intermediate Similarity	0.8086	NPC96408
Intermediate Similarity	0.8086	NPC156590
Intermediate Similarity	0.8086	NPC52789
Intermediate Similarity	0.8086	NPC118840
Intermediate Similarity	0.8086	NPC156190
Intermediate Similarity	0.8086	NPC268204
Intermediate Similarity	0.8086	NPC312391
Intermediate Similarity	0.8086	NPC147688
Intermediate Similarity	0.8086	NPC17170
Intermediate Similarity	0.8086	NPC166689
Intermediate Similarity	0.8086	NPC64908
Intermediate Similarity	0.8086	NPC470089
Intermediate Similarity	0.8086	NPC321980
Intermediate Similarity	0.8086	NPC470087
Intermediate Similarity	0.8086	NPC213322
Intermediate Similarity	0.8086	NPC103362
Intermediate Similarity	0.8086	NPC279650
Intermediate Similarity	0.8086	NPC4743
Intermediate Similarity	0.8086	NPC26051
Intermediate Similarity	0.8086	NPC469404
Intermediate Similarity	0.8086	NPC258630
Intermediate Similarity	0.8086	NPC324386
Intermediate Similarity	0.8086	NPC55832
Intermediate Similarity	0.8086	NPC110038
Intermediate Similarity	0.8084	NPC318424
Intermediate Similarity	0.8084	NPC290671
Intermediate Similarity	0.8075	NPC477956
Intermediate Similarity	0.8075	NPC78913
Intermediate Similarity	0.8075	NPC303633
Intermediate Similarity	0.8075	NPC23257
Intermediate Similarity	0.8075	NPC301217
Intermediate Similarity	0.8075	NPC53181
Intermediate Similarity	0.8075	NPC216978
Intermediate Similarity	0.8075	NPC55018
Intermediate Similarity	0.8075	NPC470211
Intermediate Similarity	0.8075	NPC220062
Intermediate Similarity	0.8075	NPC96565
Intermediate Similarity	0.8075	NPC217186
Intermediate Similarity	0.8075	NPC18260
Intermediate Similarity	0.8072	NPC164205
Intermediate Similarity	0.8072	NPC19238
Intermediate Similarity	0.8072	NPC223988
Intermediate Similarity	0.8072	NPC471114
Intermediate Similarity	0.8072	NPC266499
Intermediate Similarity	0.8072	NPC104236
Intermediate Similarity	0.8072	NPC226644
Intermediate Similarity	0.8072	NPC37226
Intermediate Similarity	0.8063	NPC317119
Intermediate Similarity	0.8063	NPC153979
Intermediate Similarity	0.8061	NPC104406
Intermediate Similarity	0.8061	NPC283234
Intermediate Similarity	0.8061	NPC180477
Intermediate Similarity	0.8061	NPC23728
Intermediate Similarity	0.8061	NPC24673
Intermediate Similarity	0.8061	NPC79469
Intermediate Similarity	0.8061	NPC201731
Intermediate Similarity	0.8061	NPC97716
Intermediate Similarity	0.8061	NPC110303
Intermediate Similarity	0.8061	NPC237635
Intermediate Similarity	0.805	NPC131039
Intermediate Similarity	0.805	NPC13575
Intermediate Similarity	0.805	NPC156092
Intermediate Similarity	0.8049	NPC1886
Intermediate Similarity	0.8049	NPC131579
Intermediate Similarity	0.8049	NPC216538
Intermediate Similarity	0.8049	NPC131568
Intermediate Similarity	0.8049	NPC87486
Intermediate Similarity	0.8049	NPC124780
Intermediate Similarity	0.8049	NPC303185
Intermediate Similarity	0.8049	NPC224714
Intermediate Similarity	0.8049	NPC470890
Intermediate Similarity	0.8049	NPC319752
Intermediate Similarity	0.8049	NPC271288
Intermediate Similarity	0.8049	NPC311144

Drug Structure

NPD7286 OpenBabel08211711362D 39 40 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 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 -5.1962 -5.0000 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 -0.0000 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6603 -5.0000 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 -7.7942 -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 -8.6603 -6.0000 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 -0.8660 1.5000 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 -1.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7942 -4.5000 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 -3.4641 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 -6.0622 -4.5000 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 -6.0622 -3.5000 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 -0.8660 -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 -1.7321 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5263 -6.5000 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 -6.9282 -3.0000 0.0000 C 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 -6.9282 -5.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.5263 -7.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.3923 -6.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -0.5000 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 -7.7942 -3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -0.5000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -11.2583 -6.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 2 6 1 0 0 0 0 3 19 1 0 0 0 0 4 20 1 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 7 16 1 0 0 0 0 8 17 1 0 0 0 0 8 18 1 0 0 0 0 9 23 1 0 0 0 0 10 24 1 0 0 0 0 11 27 1 0 0 0 0 12 14 2 0 0 0 0 12 22 1 0 0 0 0 13 15 2 0 0 0 0 13 21 1 0 0 0 0 14 25 1 0 0 0 0 15 26 1 0 0 0 0 16 36 1 0 0 0 0 17 35 1 0 0 0 0 18 37 1 0 0 0 0 19 21 1 0 0 0 0 19 30 2 0 0 0 0 20 22 1 0 0 0 0 20 31 2 0 0 0 0 21 28 2 0 0 0 0 22 29 2 0 0 0 0 23 25 2 0 0 0 0 23 29 1 0 0 0 0 24 26 2 0 0 0 0 24 28 1 0 0 0 0 25 35 1 0 0 0 0 26 37 1 0 0 0 0 27 32 2 0 0 0 0 27 33 1 0 0 0 0 28 34 1 0 0 0 0 29 36 1 0 0 0 0 33 38 1 0 0 0 0 34 39 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB013763
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	530.23
ALogP	-1.7805
MLogP	3.77
XLogP	6.022
HDA	4
HBD	2
Rotatable Bonds	23
TPSA	135.43
RO5 Violation	2