NPASS drugs

Drug Information

Drug ID:	NPD7474
Drug Name:	BAY-60-5521
Molecular Formula:	C30H37F4NO
Canonical SMILES:	F[C@H](c1c(nc2c(c1C1CCCCC1)[C@@H](O)CC(C2)(C)C)C1CCCC1)c1ccc(cc1)C(F)(F)F
Standard InCHI:	InChI=1S/C30H37F4NO/c1-29(2)16-22-25(23(36)17-29)24(18-8-4-3-5-9-18)26(28(35-22)20-10-6-7-11-20)27(31)19-12-14-21(15-13-19)30(32,33)34/h12-15,18,20,23,27,36H,3-11,16-17H2,1-2H3/t23-,27-/m0/s1
Standard InCHIKey:	BHKIPHICFOJGLD-HOFKKMOUSA-N
Max Developmental Stage:	Suspended
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD7474

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	277
0.1-0.2	1190
0.2-0.3	4437
0.3-0.4	12471
0.4-0.5	8966
0.5-0.6	2634
0.6-0.7	846
0.7-0.8	69
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	0.7543	NPC158129
Intermediate Similarity	0.75	NPC19679
Intermediate Similarity	0.7486	NPC198339
Intermediate Similarity	0.7471	NPC98187
Intermediate Similarity	0.7433	NPC205403
Intermediate Similarity	0.7401	NPC97525
Intermediate Similarity	0.7365	NPC161292
Intermediate Similarity	0.7356	NPC159319
Intermediate Similarity	0.7349	NPC471598
Intermediate Similarity	0.733	NPC154293
Intermediate Similarity	0.7322	NPC476319
Intermediate Similarity	0.7303	NPC471294
Intermediate Similarity	0.7299	NPC315214
Intermediate Similarity	0.7299	NPC47298
Intermediate Similarity	0.7288	NPC126481
Intermediate Similarity	0.7278	NPC326575
Intermediate Similarity	0.7273	NPC280964
Intermediate Similarity	0.7273	NPC114335
Intermediate Similarity	0.7273	NPC141915
Intermediate Similarity	0.7258	NPC3715
Intermediate Similarity	0.7257	NPC32028
Intermediate Similarity	0.7254	NPC477135
Intermediate Similarity	0.7222	NPC203754
Intermediate Similarity	0.7222	NPC134586
Intermediate Similarity	0.7222	NPC150048
Intermediate Similarity	0.7211	NPC474188
Intermediate Similarity	0.7207	NPC259545
Intermediate Similarity	0.7193	NPC153769
Intermediate Similarity	0.7182	NPC211997
Intermediate Similarity	0.7174	NPC165201
Intermediate Similarity	0.7169	NPC245657
Intermediate Similarity	0.7166	NPC206967
Intermediate Similarity	0.7158	NPC231342
Intermediate Similarity	0.7151	NPC119700
Intermediate Similarity	0.7143	NPC472443
Intermediate Similarity	0.7143	NPC133261
Intermediate Similarity	0.7143	NPC232340
Intermediate Similarity	0.7127	NPC24594
Intermediate Similarity	0.7127	NPC472122
Intermediate Similarity	0.712	NPC472444
Intermediate Similarity	0.7112	NPC34271
Intermediate Similarity	0.7108	NPC280853
Intermediate Similarity	0.7104	NPC300688
Intermediate Similarity	0.7083	NPC102008
Intermediate Similarity	0.7074	NPC95783
Intermediate Similarity	0.7074	NPC106833
Intermediate Similarity	0.7074	NPC469497
Intermediate Similarity	0.7072	NPC189812
Intermediate Similarity	0.7072	NPC472586
Intermediate Similarity	0.7072	NPC329688
Intermediate Similarity	0.7066	NPC285016
Intermediate Similarity	0.7065	NPC314394
Intermediate Similarity	0.7065	NPC302191
Intermediate Similarity	0.7063	NPC278451
Intermediate Similarity	0.7056	NPC126492
Intermediate Similarity	0.7049	NPC6093
Intermediate Similarity	0.7048	NPC471594
Intermediate Similarity	0.7048	NPC471596
Intermediate Similarity	0.7041	NPC164374
Intermediate Similarity	0.7041	NPC137929
Intermediate Similarity	0.7027	NPC133306
Intermediate Similarity	0.7024	NPC60553
Intermediate Similarity	0.7021	NPC128751
Intermediate Similarity	0.7017	NPC34508
Intermediate Similarity	0.7017	NPC472123
Intermediate Similarity	0.7011	NPC187827
Intermediate Similarity	0.7011	NPC478032
Intermediate Similarity	0.7011	NPC472105
Intermediate Similarity	0.701	NPC249040
Remote Similarity	0.6995	NPC473747
Remote Similarity	0.6989	NPC190007
Remote Similarity	0.6989	NPC84508
Remote Similarity	0.6977	NPC288445
Remote Similarity	0.6952	NPC94943
Remote Similarity	0.695	NPC475422
Remote Similarity	0.6944	NPC317430
Remote Similarity	0.694	NPC56618
Remote Similarity	0.6935	NPC472110
Remote Similarity	0.6935	NPC61637
Remote Similarity	0.6935	NPC470931
Remote Similarity	0.6935	NPC472108
Remote Similarity	0.6935	NPC87755
Remote Similarity	0.6935	NPC139291
Remote Similarity	0.6935	NPC472109
Remote Similarity	0.6927	NPC470508
Remote Similarity	0.6923	NPC474409
Remote Similarity	0.6923	NPC313791
Remote Similarity	0.6908	NPC469312
Remote Similarity	0.6908	NPC41318
Remote Similarity	0.6902	NPC293472
Remote Similarity	0.6902	NPC151939
Remote Similarity	0.6902	NPC283152
Remote Similarity	0.6898	NPC320394
Remote Similarity	0.6897	NPC473650
Remote Similarity	0.6897	NPC160527
Remote Similarity	0.6872	NPC32200
Remote Similarity	0.6872	NPC476175
Remote Similarity	0.6869	NPC314648
Remote Similarity	0.6865	NPC270009
Remote Similarity	0.6854	NPC81229
Remote Similarity	0.6854	NPC255229
Remote Similarity	0.6851	NPC44161
Remote Similarity	0.6845	NPC212535
Remote Similarity	0.6842	NPC246700
Remote Similarity	0.6839	NPC181502
Remote Similarity	0.6839	NPC85066
Remote Similarity	0.6837	NPC475151
Remote Similarity	0.6837	NPC11017
Remote Similarity	0.6836	NPC26850
Remote Similarity	0.6836	NPC129721
Remote Similarity	0.6834	NPC187456
Remote Similarity	0.6834	NPC472111
Remote Similarity	0.6832	NPC250129
Remote Similarity	0.6828	NPC15840
Remote Similarity	0.6818	NPC207726
Remote Similarity	0.6798	NPC67056
Remote Similarity	0.6791	NPC192270
Remote Similarity	0.6782	NPC475165
Remote Similarity	0.678	NPC285469
Remote Similarity	0.678	NPC141353
Remote Similarity	0.6778	NPC476118
Remote Similarity	0.6774	NPC88363
Remote Similarity	0.6774	NPC72980
Remote Similarity	0.6771	NPC469390
Remote Similarity	0.6769	NPC153042
Remote Similarity	0.6766	NPC470280
Remote Similarity	0.6761	NPC26872
Remote Similarity	0.6758	NPC201700
Remote Similarity	0.6754	NPC183805
Remote Similarity	0.675	NPC476106
Remote Similarity	0.674	NPC471178
Remote Similarity	0.6737	NPC314573
Remote Similarity	0.6733	NPC469589
Remote Similarity	0.672	NPC207851
Remote Similarity	0.672	NPC62069
Remote Similarity	0.672	NPC472294
Remote Similarity	0.6718	NPC472193
Remote Similarity	0.6717	NPC267423
Remote Similarity	0.6716	NPC314297
Remote Similarity	0.6716	NPC315545
Remote Similarity	0.6702	NPC473177
Remote Similarity	0.6701	NPC279401
Remote Similarity	0.6701	NPC79293
Remote Similarity	0.67	NPC234999
Remote Similarity	0.6698	NPC470126
Remote Similarity	0.6698	NPC183426
Remote Similarity	0.6687	NPC256893
Remote Similarity	0.6686	NPC470394
Remote Similarity	0.6686	NPC470403
Remote Similarity	0.6686	NPC470404
Remote Similarity	0.6685	NPC477156
Remote Similarity	0.6685	NPC102423
Remote Similarity	0.6685	NPC477157
Remote Similarity	0.6684	NPC62510
Remote Similarity	0.6684	NPC70956
Remote Similarity	0.6684	NPC472168
Remote Similarity	0.6684	NPC473189
Remote Similarity	0.6684	NPC243834
Remote Similarity	0.6683	NPC475476
Remote Similarity	0.6683	NPC242446
Remote Similarity	0.6683	NPC123019
Remote Similarity	0.6667	NPC313796
Remote Similarity	0.6667	NPC315638
Remote Similarity	0.6667	NPC288943
Remote Similarity	0.6667	NPC314855
Remote Similarity	0.6667	NPC253580
Remote Similarity	0.6667	NPC313345
Remote Similarity	0.6667	NPC84347
Remote Similarity	0.6651	NPC112547
Remote Similarity	0.6649	NPC90415
Remote Similarity	0.6649	NPC191310
Remote Similarity	0.663	NPC469915
Remote Similarity	0.663	NPC16667
Remote Similarity	0.663	NPC59779
Remote Similarity	0.663	NPC280548
Remote Similarity	0.663	NPC471177
Remote Similarity	0.663	NPC124542
Remote Similarity	0.6629	NPC470507
Remote Similarity	0.662	NPC228377
Remote Similarity	0.662	NPC477787
Remote Similarity	0.662	NPC122968
Remote Similarity	0.662	NPC328186
Remote Similarity	0.6618	NPC314834
Remote Similarity	0.6618	NPC5145
Remote Similarity	0.6615	NPC45850
Remote Similarity	0.6615	NPC472323
Remote Similarity	0.6615	NPC206186
Remote Similarity	0.6615	NPC66083
Remote Similarity	0.6613	NPC312872
Remote Similarity	0.6609	NPC470395
Remote Similarity	0.6602	NPC478074
Remote Similarity	0.6601	NPC475910
Remote Similarity	0.66	NPC328318
Remote Similarity	0.66	NPC328596
Remote Similarity	0.6593	NPC473057
Remote Similarity	0.6589	NPC475644
Remote Similarity	0.6589	NPC471977
Remote Similarity	0.6589	NPC470486
Remote Similarity	0.6589	NPC471190
Remote Similarity	0.6587	NPC314552

Drug Structure

NPD7474 OpenBabel08211712022D 37 41 0 0 1 0 0 0 0 0999 V2000 3.5124 -0.4881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0243 0.3573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -4.8810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8454 -4.3929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8454 -4.3929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2358 0.3284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7477 1.1738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8454 -3.4167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8454 -3.4167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5826 -0.3971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7929 0.9708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2270 -2.4405 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 -5.0724 -1.9524 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 1.6908 -0.0000 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 -0.0000 -2.9286 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 -1.6908 0.0000 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 0.8454 -0.4881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6908 -1.9524 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0000 -1.9524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8454 -1.4643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8454 -1.4643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5362 -2.4405 0.0000 C 0 0 1 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 2.5362 -0.4881 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 -2.5362 -3.4167 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -6.8940 -0.4881 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -6.4059 -1.3335 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.9178 0.4881 0.0000 F 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 1.6908 -2.9286 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5362 -3.4167 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 29 1 0 0 0 0 2 29 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 6 7 1 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 8 18 1 0 0 0 0 9 18 1 0 0 0 0 10 20 1 0 0 0 0 11 20 1 0 0 0 0 12 14 1 0 0 0 0 12 19 2 0 0 0 0 13 15 2 0 0 0 0 13 19 1 0 0 0 0 14 21 2 0 0 0 0 15 21 1 0 0 0 0 16 22 1 0 0 0 0 16 29 1 0 0 0 0 17 23 1 0 0 0 0 17 29 1 0 0 0 0 18 24 1 0 0 0 0 19 27 1 0 0 0 0 20 28 1 0 0 0 0 21 30 1 0 0 0 0 22 25 2 0 0 0 0 22 35 1 0 0 0 0 23 25 1 0 0 0 0 23 36 1 6 0 0 0 24 25 1 0 0 0 0 24 26 2 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 27 31 1 1 0 0 0 28 35 2 0 0 0 0 30 32 1 0 0 0 0 30 33 1 0 0 0 0 30 34 1 0 0 0 0 36 37 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB009662
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	503.28
ALogP	1.2847
MLogP	4.1
XLogP	10.766
HDA	2
HBD	1
Rotatable Bonds	12
TPSA	33.12
RO5 Violation	1