NPASS drugs

Drug Information

Drug ID:	NPD6049
Drug Name:	Irx-4204
Molecular Formula:	C24H32O2
Canonical SMILES:	OC(=O)/C=C(/C=C/[C@@H]1C[C@]1(C)c1ccc2c(c1)C(C)(C)CCC2(C)C)C
Standard InCHI:	InChI=1S/C24H32O2/c1-16(13-21(25)26)7-8-18-15-24(18,6)17-9-10-19-20(14-17)23(4,5)12-11-22(19,2)3/h7-10,13-14,18H,11-12,15H2,1-6H3,(H,25,26)/b8-7+,16-13+/t18-,24-/m1/s1
Standard InCHIKey:	BOOOLEGQBVUTKC-NVQSDHBMSA-N
Max Developmental Stage:	Phase 2
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD6049

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	120
0.1-0.2	1173
0.2-0.3	1707
0.3-0.4	6908
0.4-0.5	14386
0.5-0.6	5457
0.6-0.7	1003
0.7-0.8	126
0.8-0.85	7
0.85-0.9	2
0.9-0.95	1
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
High Similarity	0.9326	NPC26224
High Similarity	0.8542	NPC133135
High Similarity	0.8542	NPC251579
Intermediate Similarity	0.8316	NPC475057
Intermediate Similarity	0.8242	NPC267704
Intermediate Similarity	0.8218	NPC472221
Intermediate Similarity	0.8218	NPC472222
Intermediate Similarity	0.8211	NPC475023
Intermediate Similarity	0.8211	NPC475059
Intermediate Similarity	0.8111	NPC242628
Intermediate Similarity	0.7978	NPC50192
Intermediate Similarity	0.7921	NPC133809
Intermediate Similarity	0.7921	NPC128248
Intermediate Similarity	0.7921	NPC136810
Intermediate Similarity	0.7921	NPC225079
Intermediate Similarity	0.78	NPC226041
Intermediate Similarity	0.7757	NPC95126
Intermediate Similarity	0.7757	NPC475002
Intermediate Similarity	0.7757	NPC133308
Intermediate Similarity	0.7667	NPC249018
Intermediate Similarity	0.7667	NPC3190
Intermediate Similarity	0.7647	NPC221825
Intermediate Similarity	0.7642	NPC21929
Intermediate Similarity	0.764	NPC206800
Intermediate Similarity	0.764	NPC32203
Intermediate Similarity	0.7629	NPC298115
Intermediate Similarity	0.7624	NPC239185
Intermediate Similarity	0.7614	NPC54269
Intermediate Similarity	0.7576	NPC323420
Intermediate Similarity	0.7573	NPC469481
Intermediate Similarity	0.7549	NPC120393
Intermediate Similarity	0.7549	NPC134882
Intermediate Similarity	0.7547	NPC142326
Intermediate Similarity	0.7547	NPC94751
Intermediate Similarity	0.7525	NPC219573
Intermediate Similarity	0.7525	NPC185208
Intermediate Similarity	0.7523	NPC66208
Intermediate Similarity	0.75	NPC242764
Intermediate Similarity	0.75	NPC159661
Intermediate Similarity	0.75	NPC105141
Intermediate Similarity	0.7475	NPC220596
Intermediate Similarity	0.7475	NPC125226
Intermediate Similarity	0.7455	NPC93287
Intermediate Similarity	0.7451	NPC469891
Intermediate Similarity	0.7451	NPC265220
Intermediate Similarity	0.7451	NPC469892
Intermediate Similarity	0.7451	NPC469890
Intermediate Similarity	0.7429	NPC19856
Intermediate Similarity	0.7407	NPC475006
Intermediate Similarity	0.7404	NPC264728
Intermediate Similarity	0.7404	NPC109514
Intermediate Similarity	0.7404	NPC476993
Intermediate Similarity	0.74	NPC59677
Intermediate Similarity	0.74	NPC153885
Intermediate Similarity	0.7387	NPC471721
Intermediate Similarity	0.7379	NPC75724
Intermediate Similarity	0.7353	NPC469893
Intermediate Similarity	0.7345	NPC212891
Intermediate Similarity	0.7327	NPC238219
Intermediate Similarity	0.7321	NPC186933
Intermediate Similarity	0.7321	NPC221275
Intermediate Similarity	0.73	NPC133461
Intermediate Similarity	0.7281	NPC45794
Intermediate Similarity	0.7265	NPC167323
Intermediate Similarity	0.7265	NPC269923
Intermediate Similarity	0.7255	NPC260233
Intermediate Similarity	0.7248	NPC318327
Intermediate Similarity	0.7228	NPC188844
Intermediate Similarity	0.7228	NPC1682
Intermediate Similarity	0.7228	NPC155232
Intermediate Similarity	0.7217	NPC254233
Intermediate Similarity	0.7216	NPC123476
Intermediate Similarity	0.7212	NPC49994
Intermediate Similarity	0.7207	NPC471188
Intermediate Similarity	0.7207	NPC280789
Intermediate Similarity	0.7196	NPC329282
Intermediate Similarity	0.7193	NPC470820
Intermediate Similarity	0.7188	NPC243289
Intermediate Similarity	0.7188	NPC208183
Intermediate Similarity	0.7182	NPC273837
Intermediate Similarity	0.7168	NPC93181
Intermediate Similarity	0.7158	NPC303245
Intermediate Similarity	0.7156	NPC27252
Intermediate Similarity	0.7156	NPC472980
Intermediate Similarity	0.7156	NPC472979
Intermediate Similarity	0.7155	NPC202015
Intermediate Similarity	0.7143	NPC80115
Intermediate Similarity	0.7143	NPC85511
Intermediate Similarity	0.713	NPC471186
Intermediate Similarity	0.713	NPC243601
Intermediate Similarity	0.7129	NPC86987
Intermediate Similarity	0.7129	NPC284475
Intermediate Similarity	0.7117	NPC265513
Intermediate Similarity	0.7115	NPC324602
Intermediate Similarity	0.7111	NPC158028
Intermediate Similarity	0.7111	NPC1008
Intermediate Similarity	0.7111	NPC39799
Intermediate Similarity	0.7111	NPC193578
Intermediate Similarity	0.7111	NPC135433
Intermediate Similarity	0.7111	NPC226999
Intermediate Similarity	0.7111	NPC280135
Intermediate Similarity	0.7111	NPC87099
Intermediate Similarity	0.7105	NPC9274
Intermediate Similarity	0.7103	NPC247976
Intermediate Similarity	0.7097	NPC287790
Intermediate Similarity	0.7097	NPC3672
Intermediate Similarity	0.7094	NPC234337
Intermediate Similarity	0.7094	NPC133389
Intermediate Similarity	0.7094	NPC183339
Intermediate Similarity	0.7091	NPC64642
Intermediate Similarity	0.7091	NPC149455
Intermediate Similarity	0.7091	NPC472982
Intermediate Similarity	0.7091	NPC470039
Intermediate Similarity	0.708	NPC294458
Intermediate Similarity	0.7064	NPC85560
Intermediate Similarity	0.7064	NPC244933
Intermediate Similarity	0.7059	NPC273336
Intermediate Similarity	0.7059	NPC182333
Intermediate Similarity	0.7059	NPC314690
Intermediate Similarity	0.7053	NPC285716
Intermediate Similarity	0.7053	NPC17408
Intermediate Similarity	0.7049	NPC115797
Intermediate Similarity	0.7049	NPC51448
Intermediate Similarity	0.7048	NPC154517
Intermediate Similarity	0.7048	NPC135951
Intermediate Similarity	0.7045	NPC6107
Intermediate Similarity	0.7041	NPC53299
Intermediate Similarity	0.7034	NPC241001
Intermediate Similarity	0.703	NPC70940
Intermediate Similarity	0.703	NPC86670
Intermediate Similarity	0.703	NPC173413
Intermediate Similarity	0.703	NPC274455
Intermediate Similarity	0.703	NPC277277
Intermediate Similarity	0.7009	NPC304873
Intermediate Similarity	0.7	NPC249811
Intermediate Similarity	0.7	NPC77691
Remote Similarity	0.6991	NPC470253
Remote Similarity	0.699	NPC289883
Remote Similarity	0.6975	NPC293831
Remote Similarity	0.6975	NPC369
Remote Similarity	0.6972	NPC105899
Remote Similarity	0.697	NPC307
Remote Similarity	0.697	NPC160339
Remote Similarity	0.6964	NPC474057
Remote Similarity	0.6947	NPC469894
Remote Similarity	0.6947	NPC167577
Remote Similarity	0.6947	NPC78517
Remote Similarity	0.6944	NPC471829
Remote Similarity	0.6944	NPC474866
Remote Similarity	0.6944	NPC255676
Remote Similarity	0.6944	NPC475939
Remote Similarity	0.6944	NPC329556
Remote Similarity	0.6944	NPC472691
Remote Similarity	0.6939	NPC44546
Remote Similarity	0.6937	NPC470252
Remote Similarity	0.6932	NPC178527
Remote Similarity	0.6932	NPC289915
Remote Similarity	0.6932	NPC113837
Remote Similarity	0.6923	NPC172925
Remote Similarity	0.6923	NPC155429
Remote Similarity	0.6917	NPC121168
Remote Similarity	0.6916	NPC289117
Remote Similarity	0.6909	NPC37914
Remote Similarity	0.6909	NPC100767
Remote Similarity	0.6909	NPC477251
Remote Similarity	0.6907	NPC230068
Remote Similarity	0.6907	NPC99240
Remote Similarity	0.69	NPC69057
Remote Similarity	0.69	NPC60408
Remote Similarity	0.6893	NPC128645
Remote Similarity	0.6889	NPC139416
Remote Similarity	0.6889	NPC246822
Remote Similarity	0.6889	NPC213570
Remote Similarity	0.6887	NPC229242
Remote Similarity	0.6887	NPC179411
Remote Similarity	0.6882	NPC307195
Remote Similarity	0.6881	NPC56168
Remote Similarity	0.6875	NPC315216
Remote Similarity	0.687	NPC217111
Remote Similarity	0.687	NPC215419
Remote Similarity	0.6869	NPC475710
Remote Similarity	0.6864	NPC42657
Remote Similarity	0.6863	NPC213156
Remote Similarity	0.6863	NPC240108
Remote Similarity	0.686	NPC307139
Remote Similarity	0.686	NPC472373
Remote Similarity	0.686	NPC328107
Remote Similarity	0.686	NPC470815
Remote Similarity	0.6842	NPC206414
Remote Similarity	0.6842	NPC143768
Remote Similarity	0.6842	NPC242957
Remote Similarity	0.6842	NPC287055
Remote Similarity	0.6842	NPC176228
Remote Similarity	0.6842	NPC306977
Remote Similarity	0.6842	NPC103488
Remote Similarity	0.6838	NPC84129
Remote Similarity	0.6837	NPC44830
Remote Similarity	0.6837	NPC477770
Remote Similarity	0.6833	NPC249340
Remote Similarity	0.6833	NPC475328

Drug Structure

NPD6049 OpenBabel08211708292D 27 29 0 0 1 0 0 0 0 0999 V2000 4.3301 -3.9641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5000 -2.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -2.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5000 0.8660 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 -2.2321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8301 -1.3660 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 1.7321 -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 -0.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8301 -3.0981 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 4.3301 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8301 -3.0981 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 -0.5000 0.0000 C 0 0 2 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 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -3.9641 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 -0.0000 -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 1 0 0 0 0 0 0 0 0 0 5.8301 -4.8301 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3301 -3.9641 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8301 -4.8301 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 2 22 1 0 0 0 0 3 22 1 0 0 0 0 4 23 1 0 0 0 0 5 23 1 0 0 0 0 7 8 2 0 0 0 0 7 16 1 0 0 0 0 8 18 1 0 0 0 0 9 10 2 0 0 0 0 9 17 1 0 0 0 0 10 19 1 0 0 0 0 11 12 1 0 0 0 0 11 22 1 0 0 0 0 12 23 1 0 0 0 0 13 16 2 0 0 0 0 13 21 1 0 0 0 0 14 17 2 0 0 0 0 14 20 1 0 0 0 0 15 18 1 0 0 0 0 15 24 1 0 0 0 0 17 24 1 0 0 0 0 18 24 1 1 0 0 0 19 20 2 0 0 0 0 19 22 1 0 0 0 0 20 23 1 0 0 0 0 21 25 2 0 0 0 0 21 26 1 0 0 0 0 24 6 1 6 0 0 0 26 27 1 0 0 0 0 M END $$$$

External Identifiers

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

Drug Properties

Molecular Weight	352.24
ALogP	3.5478
MLogP	3.88
XLogP	10.143
HDA	2
HBD	1
Rotatable Bonds	11
TPSA	37.3
RO5 Violation	1