NPASS drugs

Drug Information

Drug ID:	NPD6720
Drug Name:
Molecular Formula:	C27H24F3N3O3
Canonical SMILES:	COc1cccc(c1F)c1c(=O)n(C[C@@H](c2ccccc2)N)c(=O)n(c1C)Cc1c(F)cccc1F
Standard InCHI:	InChI=1S/C27H24F3N3O3/c1-16-24(18-10-6-13-23(36-2)25(18)30)26(34)33(15-22(31)17-8-4-3-5-9-17)27(35)32(16)14-19-20(28)11-7-12-21(19)29/h3-13,22H,14-15,31H2,1-2H3/t22-/m0/s1
Standard InCHIKey:	CJUWBZDJMYYRDG-QFIPXVFZSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD6720

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	252
0.1-0.2	1459
0.2-0.3	6499
0.3-0.4	5937
0.4-0.5	6939
0.5-0.6	9061
0.6-0.7	736
0.7-0.8	7
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	0.7453	NPC266425
Intermediate Similarity	0.7278	NPC9373
Intermediate Similarity	0.71	NPC197125
Intermediate Similarity	0.7074	NPC116007
Intermediate Similarity	0.7029	NPC119669
Intermediate Similarity	0.7022	NPC93653
Intermediate Similarity	0.7005	NPC314659
Remote Similarity	0.6989	NPC222524
Remote Similarity	0.6971	NPC13397
Remote Similarity	0.6961	NPC476569
Remote Similarity	0.6952	NPC197335
Remote Similarity	0.6931	NPC235194
Remote Similarity	0.6907	NPC198401
Remote Similarity	0.6906	NPC299582
Remote Similarity	0.6895	NPC83511
Remote Similarity	0.6872	NPC57512
Remote Similarity	0.6872	NPC301163
Remote Similarity	0.6865	NPC164608
Remote Similarity	0.6842	NPC138083
Remote Similarity	0.6813	NPC153631
Remote Similarity	0.6806	NPC87391
Remote Similarity	0.6802	NPC308197
Remote Similarity	0.6791	NPC4669
Remote Similarity	0.6788	NPC473569
Remote Similarity	0.6786	NPC29650
Remote Similarity	0.6768	NPC5374
Remote Similarity	0.6768	NPC218323
Remote Similarity	0.6765	NPC471316
Remote Similarity	0.676	NPC470708
Remote Similarity	0.6758	NPC135006
Remote Similarity	0.6746	NPC138365
Remote Similarity	0.6746	NPC11147
Remote Similarity	0.6744	NPC470925
Remote Similarity	0.6736	NPC169387
Remote Similarity	0.6736	NPC477259
Remote Similarity	0.6727	NPC172403
Remote Similarity	0.6722	NPC287757
Remote Similarity	0.6722	NPC319320
Remote Similarity	0.672	NPC32064
Remote Similarity	0.672	NPC473748
Remote Similarity	0.6717	NPC100863
Remote Similarity	0.6716	NPC473460
Remote Similarity	0.6705	NPC242000
Remote Similarity	0.6705	NPC324081
Remote Similarity	0.6704	NPC476580
Remote Similarity	0.6701	NPC208890
Remote Similarity	0.6686	NPC473360
Remote Similarity	0.6686	NPC314682
Remote Similarity	0.6685	NPC475393
Remote Similarity	0.6685	NPC29647
Remote Similarity	0.6684	NPC121400
Remote Similarity	0.6683	NPC473422
Remote Similarity	0.6667	NPC470019
Remote Similarity	0.6667	NPC473007
Remote Similarity	0.6667	NPC118419
Remote Similarity	0.6667	NPC181905
Remote Similarity	0.6649	NPC471651
Remote Similarity	0.6648	NPC79328
Remote Similarity	0.6647	NPC328750
Remote Similarity	0.6647	NPC120251
Remote Similarity	0.6647	NPC213206
Remote Similarity	0.6647	NPC188163
Remote Similarity	0.6647	NPC474915
Remote Similarity	0.6633	NPC71124
Remote Similarity	0.6632	NPC262725
Remote Similarity	0.6632	NPC85613
Remote Similarity	0.6632	NPC5167
Remote Similarity	0.6631	NPC73280
Remote Similarity	0.6631	NPC307640
Remote Similarity	0.663	NPC80129
Remote Similarity	0.663	NPC187022
Remote Similarity	0.663	NPC169742
Remote Similarity	0.6629	NPC92541
Remote Similarity	0.6629	NPC219162
Remote Similarity	0.6629	NPC207824
Remote Similarity	0.6629	NPC60538
Remote Similarity	0.6627	NPC474473
Remote Similarity	0.6612	NPC7393
Remote Similarity	0.6611	NPC58661
Remote Similarity	0.6607	NPC257390
Remote Similarity	0.6597	NPC270301
Remote Similarity	0.6593	NPC203784
Remote Similarity	0.6593	NPC126519
Remote Similarity	0.6593	NPC170503
Remote Similarity	0.6592	NPC478189
Remote Similarity	0.6591	NPC189908
Remote Similarity	0.6582	NPC1820
Remote Similarity	0.6582	NPC22476
Remote Similarity	0.658	NPC102760
Remote Similarity	0.6571	NPC136860
Remote Similarity	0.6571	NPC128019
Remote Similarity	0.6571	NPC476567
Remote Similarity	0.657	NPC253429
Remote Similarity	0.6569	NPC477161
Remote Similarity	0.6564	NPC124626
Remote Similarity	0.6562	NPC99723
Remote Similarity	0.6561	NPC67978
Remote Similarity	0.6561	NPC303581
Remote Similarity	0.6559	NPC306669
Remote Similarity	0.6556	NPC76213
Remote Similarity	0.6556	NPC277669
Remote Similarity	0.6546	NPC276120
Remote Similarity	0.6545	NPC283810
Remote Similarity	0.6543	NPC86469
Remote Similarity	0.6543	NPC241055
Remote Similarity	0.6538	NPC93593
Remote Similarity	0.6533	NPC477258
Remote Similarity	0.6531	NPC174122
Remote Similarity	0.6531	NPC283207
Remote Similarity	0.6531	NPC64140
Remote Similarity	0.6531	NPC473008
Remote Similarity	0.6528	NPC157931
Remote Similarity	0.6517	NPC476144
Remote Similarity	0.6517	NPC144863
Remote Similarity	0.6517	NPC95075
Remote Similarity	0.6517	NPC51957
Remote Similarity	0.6517	NPC16107
Remote Similarity	0.6517	NPC210437
Remote Similarity	0.6517	NPC106295
Remote Similarity	0.6517	NPC90844
Remote Similarity	0.6517	NPC253883
Remote Similarity	0.6515	NPC254957
Remote Similarity	0.6513	NPC21425
Remote Similarity	0.651	NPC327005
Remote Similarity	0.6503	NPC247639
Remote Similarity	0.6503	NPC25084
Remote Similarity	0.65	NPC24228
Remote Similarity	0.6497	NPC185838
Remote Similarity	0.6497	NPC21890
Remote Similarity	0.6492	NPC308267
Remote Similarity	0.6489	NPC471604
Remote Similarity	0.6488	NPC471321
Remote Similarity	0.6488	NPC283079
Remote Similarity	0.6488	NPC471306
Remote Similarity	0.6485	NPC217277
Remote Similarity	0.6485	NPC242728
Remote Similarity	0.6484	NPC477564
Remote Similarity	0.6484	NPC2295
Remote Similarity	0.648	NPC234069
Remote Similarity	0.648	NPC130941
Remote Similarity	0.648	NPC7467
Remote Similarity	0.6477	NPC27887
Remote Similarity	0.6474	NPC193528
Remote Similarity	0.6474	NPC225745
Remote Similarity	0.6474	NPC196243
Remote Similarity	0.6471	NPC207971
Remote Similarity	0.6471	NPC209377
Remote Similarity	0.6471	NPC66490
Remote Similarity	0.6464	NPC476579
Remote Similarity	0.6464	NPC81733
Remote Similarity	0.6464	NPC476568
Remote Similarity	0.6464	NPC326316
Remote Similarity	0.6461	NPC290404
Remote Similarity	0.6456	NPC308943
Remote Similarity	0.6453	NPC237227
Remote Similarity	0.6448	NPC123323
Remote Similarity	0.6447	NPC29531
Remote Similarity	0.6444	NPC470088
Remote Similarity	0.6442	NPC14390
Remote Similarity	0.644	NPC256935
Remote Similarity	0.6439	NPC268077
Remote Similarity	0.6437	NPC231572
Remote Similarity	0.6436	NPC223077
Remote Similarity	0.6436	NPC56887
Remote Similarity	0.6436	NPC195392
Remote Similarity	0.6436	NPC193853
Remote Similarity	0.6433	NPC132308
Remote Similarity	0.6433	NPC160692
Remote Similarity	0.6432	NPC471825
Remote Similarity	0.6425	NPC179825
Remote Similarity	0.6425	NPC321505
Remote Similarity	0.6425	NPC476151
Remote Similarity	0.6425	NPC28368
Remote Similarity	0.6425	NPC191376
Remote Similarity	0.6424	NPC298486
Remote Similarity	0.6417	NPC328649
Remote Similarity	0.6415	NPC313327
Remote Similarity	0.6413	NPC476443
Remote Similarity	0.6413	NPC133817
Remote Similarity	0.64	NPC469815
Remote Similarity	0.64	NPC469816
Remote Similarity	0.64	NPC230313
Remote Similarity	0.6393	NPC471649
Remote Similarity	0.6393	NPC292003
Remote Similarity	0.6389	NPC135538
Remote Similarity	0.6389	NPC428
Remote Similarity	0.6389	NPC476571
Remote Similarity	0.6389	NPC147390
Remote Similarity	0.6389	NPC475959
Remote Similarity	0.6389	NPC24233
Remote Similarity	0.6389	NPC246587
Remote Similarity	0.6387	NPC108434
Remote Similarity	0.6387	NPC475215
Remote Similarity	0.6386	NPC23080
Remote Similarity	0.6386	NPC17677
Remote Similarity	0.6386	NPC328267
Remote Similarity	0.6386	NPC193906
Remote Similarity	0.6383	NPC39103
Remote Similarity	0.6383	NPC4138
Remote Similarity	0.6383	NPC2770

Drug Structure

NPD6720 OpenBabel08211710072D 38 41 0 0 1 0 0 0 0 0999 V2000 2.5362 1.4643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9178 -0.4881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0724 -0.9762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2270 -1.4643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0724 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3816 -1.9524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3816 3.9048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3816 -0.9762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2270 0.4881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5362 -1.4643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3816 2.9286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5362 4.3929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2270 -1.4643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8454 2.4405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8454 -0.4881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6908 0.9762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3816 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5362 -0.4881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6908 2.9286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5362 2.4405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6908 3.9048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5362 0.4881 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2270 -0.4881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6908 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3816 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8454 -0.4881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.9762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5362 1.4643 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.8454 4.3929 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.3816 0.9762 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.5362 1.4643 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8454 1.4643 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 0.8454 -1.4643 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8454 1.4643 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0724 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3816 1.9524 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6908 1.9524 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 2 36 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 4 8 1 0 0 0 0 5 9 2 0 0 0 0 6 10 2 0 0 0 0 6 13 1 0 0 0 0 7 11 2 0 0 0 0 7 12 1 0 0 0 0 8 17 2 0 0 0 0 9 17 1 0 0 0 0 10 18 1 0 0 0 0 11 20 1 0 0 0 0 12 21 2 0 0 0 0 13 23 2 0 0 0 0 14 19 1 0 0 0 0 14 32 1 0 0 0 0 15 33 1 0 0 0 0 16 24 2 0 0 0 0 16 32 1 0 0 0 0 17 22 1 0 0 0 0 18 24 1 0 0 0 0 18 25 2 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 20 28 1 0 0 0 0 21 29 1 0 0 0 0 22 15 1 1 0 0 0 22 31 1 0 0 0 0 23 25 1 0 0 0 0 23 36 1 0 0 0 0 24 26 1 0 0 0 0 25 30 1 0 0 0 0 26 33 1 0 0 0 0 26 34 2 0 0 0 0 27 32 1 0 0 0 0 27 33 1 0 0 0 0 27 35 2 0 0 0 0 31 37 1 0 0 0 0 31 38 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNC004857
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	11167850
ChEBI
CAS Number

Drug Properties

Molecular Weight	495.18
ALogP	0.1239
MLogP	3.44
XLogP	5.816
HDA	5
HBD	1
Rotatable Bonds	13
TPSA	75.87
RO5 Violation	1