NPASS drugs

Drug Information

Drug ID:	NPD7574
Drug Name:	Burapitant
Molecular Formula:	C31H35Cl2F6N3O3
Canonical SMILES:	O=C(N1CCOC(C1)(CCN1CCC(CC1)C(C(=N)O)(C)C)c1ccc(c(c1)Cl)Cl)Cc1cc(cc(c1)C(F)(F)F)C(F)(F)F
Standard InCHI:	InChI=1S/C31H35Cl2F6N3O3/c1-28(2,27(40)44)20-5-8-41(9-6-20)10-7-29(21-3-4-24(32)25(33)17-21)18-42(11-12-45-29)26(43)15-19-13-22(30(34,35)36)16-23(14-19)31(37,38)39/h3-4,13-14,16-17,20H,5-12,15,18H2,1-2H3,(H2,40,44)
Standard InCHIKey:	ZLNYUCXXSDDIFU-UHFFFAOYSA-N
Max Developmental Stage:	Phase 2
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD7574

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	161
0.1-0.2	998
0.2-0.3	3106
0.3-0.4	10084
0.4-0.5	14096
0.5-0.6	2366
0.6-0.7	78
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	0.7607	NPC316906
Remote Similarity	0.6436	NPC473371
Remote Similarity	0.6379	NPC474855
Remote Similarity	0.6379	NPC151706
Remote Similarity	0.6379	NPC475318
Remote Similarity	0.6379	NPC49577
Remote Similarity	0.6379	NPC260045
Remote Similarity	0.6379	NPC79465
Remote Similarity	0.6379	NPC293377
Remote Similarity	0.6379	NPC474811
Remote Similarity	0.6379	NPC474787
Remote Similarity	0.6379	NPC76785
Remote Similarity	0.6379	NPC476102
Remote Similarity	0.6379	NPC90194
Remote Similarity	0.6379	NPC118099
Remote Similarity	0.6379	NPC475598
Remote Similarity	0.6379	NPC9687
Remote Similarity	0.6379	NPC273907
Remote Similarity	0.6358	NPC313663
Remote Similarity	0.6269	NPC306804
Remote Similarity	0.6257	NPC319320
Remote Similarity	0.6257	NPC287757
Remote Similarity	0.623	NPC324081
Remote Similarity	0.6201	NPC161069
Remote Similarity	0.6176	NPC328763
Remote Similarity	0.6154	NPC159767
Remote Similarity	0.6154	NPC155506
Remote Similarity	0.6154	NPC476227
Remote Similarity	0.6146	NPC264938
Remote Similarity	0.6142	NPC194671
Remote Similarity	0.6142	NPC269750
Remote Similarity	0.6135	NPC323662
Remote Similarity	0.6134	NPC89831
Remote Similarity	0.6133	NPC209509
Remote Similarity	0.6132	NPC194699
Remote Similarity	0.6132	NPC219350
Remote Similarity	0.6127	NPC111428
Remote Similarity	0.6124	NPC77992
Remote Similarity	0.6122	NPC50016
Remote Similarity	0.6103	NPC273755
Remote Similarity	0.6103	NPC137627
Remote Similarity	0.6094	NPC254700
Remote Similarity	0.6082	NPC40234
Remote Similarity	0.6082	NPC285394
Remote Similarity	0.6077	NPC469443
Remote Similarity	0.6075	NPC473341
Remote Similarity	0.6073	NPC476750
Remote Similarity	0.6071	NPC279871
Remote Similarity	0.6066	NPC16188
Remote Similarity	0.6066	NPC138775
Remote Similarity	0.6062	NPC294516
Remote Similarity	0.6062	NPC107938
Remote Similarity	0.6061	NPC45037
Remote Similarity	0.6061	NPC33742
Remote Similarity	0.6056	NPC469426
Remote Similarity	0.6056	NPC150712
Remote Similarity	0.6056	NPC469427
Remote Similarity	0.6051	NPC230611
Remote Similarity	0.6044	NPC473922
Remote Similarity	0.6044	NPC5620
Remote Similarity	0.6034	NPC469666
Remote Similarity	0.6034	NPC17374
Remote Similarity	0.6029	NPC283207
Remote Similarity	0.6029	NPC51047
Remote Similarity	0.6023	NPC8761
Remote Similarity	0.6023	NPC246079
Remote Similarity	0.6023	NPC44805
Remote Similarity	0.602	NPC49315
Remote Similarity	0.6019	NPC277306
Remote Similarity	0.6019	NPC469442
Remote Similarity	0.6	NPC475123
Remote Similarity	0.6	NPC239762
Remote Similarity	0.6	NPC470728
Remote Similarity	0.6	NPC476749
Remote Similarity	0.6	NPC71684
Remote Similarity	0.6	NPC163392
Remote Similarity	0.6	NPC151030
Remote Similarity	0.6	NPC269383
Remote Similarity	0.6	NPC475204
Remote Similarity	0.599	NPC473354
Remote Similarity	0.599	NPC471051
Remote Similarity	0.599	NPC473402
Remote Similarity	0.599	NPC471052
Remote Similarity	0.599	NPC227778
Remote Similarity	0.599	NPC471053
Remote Similarity	0.5989	NPC122590
Remote Similarity	0.5979	NPC473502
Remote Similarity	0.5979	NPC328649
Remote Similarity	0.5978	NPC127741
Remote Similarity	0.5978	NPC135121
Remote Similarity	0.5966	NPC157311
Remote Similarity	0.5966	NPC255447
Remote Similarity	0.5966	NPC265592
Remote Similarity	0.5966	NPC275134
Remote Similarity	0.5964	NPC471318
Remote Similarity	0.5963	NPC471663
Remote Similarity	0.5963	NPC25539
Remote Similarity	0.5954	NPC4974
Remote Similarity	0.5952	NPC45794
Remote Similarity	0.5952	NPC470545
Remote Similarity	0.5951	NPC61332
Remote Similarity	0.5951	NPC240130
Remote Similarity	0.5946	NPC9373
Remote Similarity	0.5943	NPC103605
Remote Similarity	0.5943	NPC81092
Remote Similarity	0.5942	NPC314083
Remote Similarity	0.5941	NPC294951
Remote Similarity	0.5938	NPC241794
Remote Similarity	0.5932	NPC257390
Remote Similarity	0.5926	NPC476268
Remote Similarity	0.5923	NPC44357
Remote Similarity	0.5923	NPC24661
Remote Similarity	0.5918	NPC46009
Remote Similarity	0.5918	NPC469915
Remote Similarity	0.5917	NPC470546
Remote Similarity	0.5914	NPC129666
Remote Similarity	0.5912	NPC153007
Remote Similarity	0.5911	NPC315542
Remote Similarity	0.5909	NPC26108
Remote Similarity	0.5909	NPC164608
Remote Similarity	0.5909	NPC471165
Remote Similarity	0.5907	NPC220060
Remote Similarity	0.5905	NPC477552
Remote Similarity	0.5905	NPC477550
Remote Similarity	0.5904	NPC276949
Remote Similarity	0.5904	NPC202198
Remote Similarity	0.5904	NPC35850
Remote Similarity	0.5902	NPC476978
Remote Similarity	0.5897	NPC278887
Remote Similarity	0.5897	NPC209463
Remote Similarity	0.5896	NPC222466
Remote Similarity	0.5893	NPC470544
Remote Similarity	0.5891	NPC86678
Remote Similarity	0.589	NPC326027
Remote Similarity	0.5889	NPC471265
Remote Similarity	0.5889	NPC471264
Remote Similarity	0.5886	NPC71933
Remote Similarity	0.5886	NPC210950
Remote Similarity	0.5886	NPC105114
Remote Similarity	0.5886	NPC152850
Remote Similarity	0.5886	NPC239990
Remote Similarity	0.5886	NPC199738
Remote Similarity	0.5886	NPC89923
Remote Similarity	0.5885	NPC471527
Remote Similarity	0.5882	NPC473491
Remote Similarity	0.588	NPC469444
Remote Similarity	0.588	NPC49583
Remote Similarity	0.5879	NPC269398
Remote Similarity	0.5879	NPC263493
Remote Similarity	0.5876	NPC473247
Remote Similarity	0.5872	NPC169485
Remote Similarity	0.5872	NPC213126
Remote Similarity	0.5872	NPC326333
Remote Similarity	0.5872	NPC256007
Remote Similarity	0.5872	NPC473702
Remote Similarity	0.5872	NPC84281
Remote Similarity	0.5872	NPC317474
Remote Similarity	0.5872	NPC160493
Remote Similarity	0.5872	NPC291027
Remote Similarity	0.5871	NPC134413
Remote Similarity	0.5871	NPC271958
Remote Similarity	0.5871	NPC45112
Remote Similarity	0.5871	NPC263507
Remote Similarity	0.587	NPC477217
Remote Similarity	0.587	NPC201244
Remote Similarity	0.5869	NPC96730
Remote Similarity	0.5864	NPC93343
Remote Similarity	0.5862	NPC101719
Remote Similarity	0.5862	NPC471050
Remote Similarity	0.5862	NPC471049
Remote Similarity	0.5862	NPC471048
Remote Similarity	0.5862	NPC474479
Remote Similarity	0.586	NPC105717
Remote Similarity	0.5859	NPC248670
Remote Similarity	0.5856	NPC98424
Remote Similarity	0.5856	NPC178662
Remote Similarity	0.5856	NPC476133
Remote Similarity	0.5856	NPC92784
Remote Similarity	0.5856	NPC281104
Remote Similarity	0.5856	NPC470884
Remote Similarity	0.5855	NPC73644
Remote Similarity	0.5854	NPC158854
Remote Similarity	0.5854	NPC292758
Remote Similarity	0.5854	NPC65855
Remote Similarity	0.5852	NPC473322
Remote Similarity	0.5851	NPC162104
Remote Similarity	0.5851	NPC233702
Remote Similarity	0.5849	NPC477551
Remote Similarity	0.5847	NPC139326
Remote Similarity	0.5845	NPC473378
Remote Similarity	0.5845	NPC473407
Remote Similarity	0.5842	NPC476321
Remote Similarity	0.5838	NPC262077
Remote Similarity	0.5838	NPC6975
Remote Similarity	0.5838	NPC81026
Remote Similarity	0.5833	NPC138083
Remote Similarity	0.5833	NPC244336
Remote Similarity	0.5833	NPC477999
Remote Similarity	0.5833	NPC473007
Remote Similarity	0.5829	NPC283783

Drug Structure

NPD7574 OpenBabel08211712022D 47 50 0 0 1 0 0 0 0 0999 V2000 -6.5027 0.1542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7956 1.3789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6628 2.6002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5323 3.5917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8637 -0.0353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3120 1.6378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9659 0.7412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8978 0.2235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3461 1.8966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6730 1.4483 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 5.1962 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 2.5000 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 6.0622 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0544 2.3741 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 4.3301 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5708 0.6718 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.1305 1.9914 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 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3916 3.9743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1849 3.3656 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 -5.2779 -0.5529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5367 0.4130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.9282 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5221 4.9658 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.1088 3.7483 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7.9282 1.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 7.4282 1.8660 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.9282 -0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.6962 4.8660 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.1962 4.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 4.5000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.3120 -0.8117 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6390 1.1895 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 2.5981 2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9850 -1.2600 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0532 -1.7777 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7262 -2.2259 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 28 1 0 0 0 0 2 28 1 0 0 0 0 3 4 2 0 0 0 0 3 21 1 0 0 0 0 4 24 1 0 0 0 0 5 8 1 0 0 0 0 5 20 1 0 0 0 0 6 9 1 0 0 0 0 6 20 1 0 0 0 0 7 10 1 0 0 0 0 7 29 1 0 0 0 0 8 41 1 0 0 0 0 9 41 1 0 0 0 0 10 41 1 0 0 0 0 11 12 1 0 0 0 0 11 42 1 0 0 0 0 12 45 1 0 0 0 0 13 19 2 0 0 0 0 13 22 1 0 0 0 0 14 19 1 0 0 0 0 14 23 2 0 0 0 0 15 19 1 0 0 0 0 15 26 1 0 0 0 0 16 22 2 0 0 0 0 16 23 1 0 0 0 0 17 21 2 0 0 0 0 17 25 1 0 0 0 0 18 29 1 0 0 0 0 18 42 1 0 0 0 0 20 28 1 0 0 0 0 21 29 1 0 0 0 0 22 30 1 0 0 0 0 23 31 1 0 0 0 0 24 25 2 0 0 0 0 24 32 1 0 0 0 0 25 33 1 0 0 0 0 26 42 1 0 0 0 0 26 43 2 0 0 0 0 27 28 1 0 0 0 0 27 40 2 0 0 0 0 27 44 1 0 0 0 0 29 45 1 0 0 0 0 30 34 1 0 0 0 0 30 35 1 0 0 0 0 30 36 1 0 0 0 0 31 37 1 0 0 0 0 31 38 1 0 0 0 0 31 39 1 0 0 0 0 40 46 1 0 0 0 0 44 47 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNC001378
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	9917944
ChEBI
CAS Number

Drug Properties

Molecular Weight	681.20
ALogP	2.3911
MLogP	3.33
XLogP	7.672
HDA	6
HBD	2
Rotatable Bonds	22
TPSA	76.86
RO5 Violation	2