NPASS drugs

Drug Information

Drug ID:	NPD7301
Drug Name:	omadacycline (intravenous), Paratek
Molecular Formula:	C29H40N4O7
Canonical SMILES:	CN([C@@H]1C(=O)C(C(=N)O)C(=O)[C@@]2([C@H]1C[C@@H]1Cc3c(cc(c(c3C(=O)C1C2=O)O)CNCC(C)(C)C)N(C)C)O)C
Standard InCHI:	InChI=1S/C29H40N4O7/c1-28(2,3)12-31-11-14-10-17(32(4)5)15-8-13-9-16-21(33(6)7)24(36)20(27(30)39)26(38)29(16,40)25(37)18(13)23(35)19(15)22(14)34/h10,13,16,18,20-21,31,34,40H,8-9,11-12H2,1-7H3,(H2,30,39)/t13-,16-,18?,20?,21-,29-/m0/s1
Standard InCHIKey:	OVIWLBQFYMOVOF-NPGXJKJDSA-N
Max Developmental Stage:	Phase 3
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD7301

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	299
0.1-0.2	1394
0.2-0.3	4931
0.3-0.4	8189
0.4-0.5	8784
0.5-0.6	6642
0.6-0.7	641
0.7-0.8	9
0.8-0.85	1
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	0.8109	NPC317727
Intermediate Similarity	0.7273	NPC469671
Intermediate Similarity	0.7273	NPC126676
Intermediate Similarity	0.7192	NPC291305
Intermediate Similarity	0.7163	NPC133156
Intermediate Similarity	0.7104	NPC298449
Intermediate Similarity	0.71	NPC112336
Intermediate Similarity	0.71	NPC474814
Intermediate Similarity	0.705	NPC471778
Intermediate Similarity	0.7019	NPC295531
Remote Similarity	0.697	NPC199737
Remote Similarity	0.6963	NPC17677
Remote Similarity	0.6944	NPC471489
Remote Similarity	0.6941	NPC308943
Remote Similarity	0.6941	NPC222561
Remote Similarity	0.6941	NPC478075
Remote Similarity	0.6908	NPC469973
Remote Similarity	0.6881	NPC314693
Remote Similarity	0.6872	NPC474059
Remote Similarity	0.6869	NPC170333
Remote Similarity	0.6858	NPC313582
Remote Similarity	0.685	NPC204867
Remote Similarity	0.6833	NPC100573
Remote Similarity	0.6833	NPC207873
Remote Similarity	0.6829	NPC471743
Remote Similarity	0.6812	NPC251071
Remote Similarity	0.681	NPC288854
Remote Similarity	0.6771	NPC25961
Remote Similarity	0.6763	NPC474815
Remote Similarity	0.6762	NPC132751
Remote Similarity	0.6752	NPC316065
Remote Similarity	0.6752	NPC289905
Remote Similarity	0.6731	NPC298320
Remote Similarity	0.6726	NPC55470
Remote Similarity	0.6714	NPC313293
Remote Similarity	0.6714	NPC5630
Remote Similarity	0.6712	NPC472330
Remote Similarity	0.6712	NPC472329
Remote Similarity	0.6682	NPC70340
Remote Similarity	0.6682	NPC90185
Remote Similarity	0.6667	NPC470317
Remote Similarity	0.6667	NPC9894
Remote Similarity	0.6667	NPC218388
Remote Similarity	0.6667	NPC329790
Remote Similarity	0.6651	NPC39528
Remote Similarity	0.6639	NPC313720
Remote Similarity	0.6639	NPC17160
Remote Similarity	0.6636	NPC303214
Remote Similarity	0.6624	NPC473458
Remote Similarity	0.6609	NPC288110
Remote Similarity	0.6606	NPC15987
Remote Similarity	0.6602	NPC45048
Remote Similarity	0.6593	NPC295479
Remote Similarity	0.6593	NPC220241
Remote Similarity	0.6593	NPC220337
Remote Similarity	0.6587	NPC132385
Remote Similarity	0.6585	NPC101207
Remote Similarity	0.6582	NPC476444
Remote Similarity	0.6575	NPC132874
Remote Similarity	0.6575	NPC138615
Remote Similarity	0.6575	NPC218733
Remote Similarity	0.6575	NPC23080
Remote Similarity	0.6575	NPC265642
Remote Similarity	0.6575	NPC193906
Remote Similarity	0.6573	NPC150308
Remote Similarity	0.6564	NPC305542
Remote Similarity	0.6564	NPC10732
Remote Similarity	0.6564	NPC279589
Remote Similarity	0.6562	NPC212123
Remote Similarity	0.6561	NPC232600
Remote Similarity	0.6555	NPC477187
Remote Similarity	0.6549	NPC474366
Remote Similarity	0.6547	NPC301292
Remote Similarity	0.6547	NPC313112
Remote Similarity	0.6546	NPC478083
Remote Similarity	0.6542	NPC6786
Remote Similarity	0.6538	NPC122886
Remote Similarity	0.6535	NPC30749
Remote Similarity	0.6532	NPC288759
Remote Similarity	0.6532	NPC96730
Remote Similarity	0.653	NPC316282
Remote Similarity	0.6528	NPC203628
Remote Similarity	0.6524	NPC126515
Remote Similarity	0.6524	NPC274002
Remote Similarity	0.6524	NPC472331
Remote Similarity	0.652	NPC218303
Remote Similarity	0.6516	NPC208522
Remote Similarity	0.6515	NPC144691
Remote Similarity	0.6511	NPC285254
Remote Similarity	0.651	NPC474311
Remote Similarity	0.6507	NPC176113
Remote Similarity	0.6505	NPC473484
Remote Similarity	0.65	NPC154922
Remote Similarity	0.6497	NPC2672
Remote Similarity	0.6493	NPC39822
Remote Similarity	0.6491	NPC116178
Remote Similarity	0.649	NPC477185
Remote Similarity	0.649	NPC12890
Remote Similarity	0.6489	NPC198160
Remote Similarity	0.6483	NPC470480
Remote Similarity	0.6481	NPC118189
Remote Similarity	0.6478	NPC234772
Remote Similarity	0.6478	NPC469928
Remote Similarity	0.6476	NPC303951
Remote Similarity	0.6476	NPC315406
Remote Similarity	0.6471	NPC475983
Remote Similarity	0.6468	NPC89549
Remote Similarity	0.6468	NPC203972
Remote Similarity	0.6468	NPC477394
Remote Similarity	0.6465	NPC21425
Remote Similarity	0.6463	NPC321166
Remote Similarity	0.6463	NPC217903
Remote Similarity	0.6458	NPC476220
Remote Similarity	0.6458	NPC160113
Remote Similarity	0.6449	NPC49184
Remote Similarity	0.6447	NPC23294
Remote Similarity	0.6447	NPC146370
Remote Similarity	0.6438	NPC469439
Remote Similarity	0.6435	NPC320088
Remote Similarity	0.6423	NPC120239
Remote Similarity	0.6422	NPC206109
Remote Similarity	0.6422	NPC315368
Remote Similarity	0.6422	NPC182853
Remote Similarity	0.6422	NPC114039
Remote Similarity	0.6419	NPC33902
Remote Similarity	0.6419	NPC276674
Remote Similarity	0.6419	NPC119722
Remote Similarity	0.6416	NPC472538
Remote Similarity	0.6416	NPC270918
Remote Similarity	0.6414	NPC471513
Remote Similarity	0.6411	NPC54661
Remote Similarity	0.6411	NPC163924
Remote Similarity	0.641	NPC472241
Remote Similarity	0.6406	NPC469497
Remote Similarity	0.6406	NPC106833
Remote Similarity	0.6404	NPC124086
Remote Similarity	0.6404	NPC269449
Remote Similarity	0.6398	NPC476818
Remote Similarity	0.6396	NPC472242
Remote Similarity	0.6395	NPC222046
Remote Similarity	0.6394	NPC469915
Remote Similarity	0.6393	NPC45850
Remote Similarity	0.6392	NPC238108
Remote Similarity	0.6392	NPC472243
Remote Similarity	0.639	NPC191863
Remote Similarity	0.639	NPC289776
Remote Similarity	0.639	NPC133470
Remote Similarity	0.6386	NPC302807
Remote Similarity	0.6384	NPC1464
Remote Similarity	0.6384	NPC474077
Remote Similarity	0.6382	NPC160898
Remote Similarity	0.6379	NPC246658
Remote Similarity	0.6376	NPC1820
Remote Similarity	0.6375	NPC185172
Remote Similarity	0.6375	NPC132329
Remote Similarity	0.6373	NPC80035
Remote Similarity	0.6372	NPC225400
Remote Similarity	0.6372	NPC52262
Remote Similarity	0.6371	NPC323858
Remote Similarity	0.6371	NPC270515
Remote Similarity	0.6368	NPC138830
Remote Similarity	0.6368	NPC318525
Remote Similarity	0.6368	NPC276657
Remote Similarity	0.6368	NPC10653
Remote Similarity	0.6367	NPC113455
Remote Similarity	0.6364	NPC473187
Remote Similarity	0.6359	NPC128751
Remote Similarity	0.6359	NPC477998
Remote Similarity	0.6356	NPC473460
Remote Similarity	0.6352	NPC41501
Remote Similarity	0.6352	NPC476258
Remote Similarity	0.6352	NPC304837
Remote Similarity	0.6351	NPC100863
Remote Similarity	0.6351	NPC234933
Remote Similarity	0.635	NPC143685
Remote Similarity	0.6348	NPC219087
Remote Similarity	0.6348	NPC470482
Remote Similarity	0.6348	NPC470481
Remote Similarity	0.6348	NPC127996
Remote Similarity	0.6345	NPC478078
Remote Similarity	0.6345	NPC297322
Remote Similarity	0.6345	NPC317567
Remote Similarity	0.6345	NPC323798
Remote Similarity	0.6344	NPC471155
Remote Similarity	0.6344	NPC470786
Remote Similarity	0.634	NPC76478
Remote Similarity	0.6339	NPC136573
Remote Similarity	0.6339	NPC469732
Remote Similarity	0.6339	NPC316164
Remote Similarity	0.6339	NPC176371
Remote Similarity	0.6338	NPC313708
Remote Similarity	0.6336	NPC203614
Remote Similarity	0.6335	NPC472588
Remote Similarity	0.6333	NPC227033
Remote Similarity	0.6333	NPC307640
Remote Similarity	0.633	NPC283207
Remote Similarity	0.6329	NPC141428
Remote Similarity	0.6326	NPC471742
Remote Similarity	0.6323	NPC241263
Remote Similarity	0.6323	NPC107828

Drug Structure

NPD7301 OpenBabel08211711362D 45 48 0 0 1 0 0 0 0 0999 V2000 9.3319 0.4898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9937 -0.8484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9733 -0.8484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0901 -2.9388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3934 -2.9388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -2.9388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6967 -2.9388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5451 -1.4694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8484 -1.4694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0901 -0.9796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9385 0.4898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6352 0.4898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6967 -0.9796 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.0901 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3934 -0.9796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.9796 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2418 -1.4694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6967 -0.0000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.3934 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6967 0.0000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.8484 -1.4694 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2418 0.4898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5451 0.4898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6967 -0.9796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8484 0.4898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8484 0.4898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5451 0.4898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4835 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.3934 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.7868 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2418 -2.4490 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8484 -2.4490 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2418 1.4694 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5451 1.4694 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5451 -1.4694 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8484 1.4694 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8484 1.4694 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5451 1.4694 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.9592 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3934 -0.9796 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7868 -0.9796 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0901 1.9592 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6967 1.9592 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8484 2.4490 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 28 1 0 0 0 0 4 32 1 0 0 0 0 5 32 1 0 0 0 0 6 33 1 0 0 0 0 7 33 1 0 0 0 0 8 15 1 0 0 0 0 9 13 1 0 0 0 0 9 16 1 0 0 0 0 10 14 2 0 0 0 0 10 17 1 0 0 0 0 11 14 1 0 0 0 0 11 31 1 0 0 0 0 12 28 1 0 0 0 0 12 31 1 0 0 0 0 13 8 1 1 0 0 0 13 18 1 0 0 0 0 14 22 1 0 0 0 0 15 17 2 0 0 0 0 15 19 1 0 0 0 0 16 21 1 0 0 0 0 16 29 1 1 0 0 0 17 32 1 0 0 0 0 18 23 1 0 0 0 0 18 25 1 0 0 0 0 19 22 2 0 0 0 0 19 23 1 0 0 0 0 20 24 1 0 0 0 0 20 26 1 0 0 0 0 20 27 1 0 0 0 0 21 24 1 0 0 0 0 21 33 1 6 0 0 0 22 34 1 0 0 0 0 23 35 2 0 0 0 0 24 36 2 0 0 0 0 25 29 1 0 0 0 0 25 37 2 0 0 0 0 26 29 1 0 0 0 0 26 38 2 0 0 0 0 27 30 2 0 0 0 0 27 39 1 0 0 0 0 29 40 1 6 0 0 0 30 41 1 0 0 0 0 31 42 1 0 0 0 0 34 43 1 0 0 0 0 39 44 1 0 0 0 0 40 45 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB007021
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	556.29
ALogP	-1.4228
MLogP	3.44
XLogP	0.756
HDA	10
HBD	5
Rotatable Bonds	17
TPSA	171.33
RO5 Violation	0