NPASS drugs

Drug Information

Drug ID:	NPD7273
Drug Name:
Molecular Formula:	C29H37N6O9P
Canonical SMILES:	N#C[C@]1(O[C@@H]([C@H]([C@@]1(C)O)OC(=O)C(C)C)COP(=O)(N[C@H](C(=O)OC(C)C)C)Oc1ccccc1)c1ccc2n1ncnc2N
Standard InCHI:	InChI=1S/C29H37N6O9P/c1-17(2)26(36)42-24-22(43-29(15-30,28(24,6)38)23-13-12-21-25(31)32-16-33-35(21)23)14-40-45(39,44-20-10-8-7-9-11-20)34-19(5)27(37)41-18(3)4/h7-13,16-19,22,24,38H,14H2,1-6H3,(H,34,39)(H2,31,32,33)/t19-,22+,24+,28+,29-,45?/m0/s1
Standard InCHIKey:	YAAQYJCOIFNMKX-CVANIGNKSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD7273

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	365
0.1-0.2	2121
0.2-0.3	10109
0.3-0.4	12296
0.4-0.5	3667
0.5-0.6	1964
0.6-0.7	361
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	0.754	NPC21461
Intermediate Similarity	0.747	NPC160666
Intermediate Similarity	0.7137	NPC250178
Intermediate Similarity	0.7077	NPC171393
Intermediate Similarity	0.7077	NPC295452
Intermediate Similarity	0.7054	NPC103388
Intermediate Similarity	0.7008	NPC107160
Remote Similarity	0.6966	NPC314882
Remote Similarity	0.6941	NPC244536
Remote Similarity	0.6898	NPC315467
Remote Similarity	0.6863	NPC478006
Remote Similarity	0.6863	NPC125597
Remote Similarity	0.6846	NPC158055
Remote Similarity	0.6812	NPC478009
Remote Similarity	0.6812	NPC478010
Remote Similarity	0.6772	NPC477633
Remote Similarity	0.6745	NPC473317
Remote Similarity	0.6744	NPC110151
Remote Similarity	0.674	NPC74619
Remote Similarity	0.6739	NPC314056
Remote Similarity	0.669	NPC478012
Remote Similarity	0.669	NPC478011
Remote Similarity	0.6679	NPC472436
Remote Similarity	0.6679	NPC150447
Remote Similarity	0.6679	NPC323752
Remote Similarity	0.6667	NPC28945
Remote Similarity	0.6667	NPC314176
Remote Similarity	0.6667	NPC478013
Remote Similarity	0.6642	NPC472434
Remote Similarity	0.6641	NPC24370
Remote Similarity	0.6641	NPC319232
Remote Similarity	0.664	NPC313640
Remote Similarity	0.6616	NPC220852
Remote Similarity	0.6615	NPC310118
Remote Similarity	0.6608	NPC477634
Remote Similarity	0.6604	NPC477796
Remote Similarity	0.6604	NPC477795
Remote Similarity	0.6604	NPC477806
Remote Similarity	0.6604	NPC477805
Remote Similarity	0.6578	NPC89987
Remote Similarity	0.6569	NPC472435
Remote Similarity	0.6564	NPC64216
Remote Similarity	0.6562	NPC469594
Remote Similarity	0.6549	NPC62995
Remote Similarity	0.6541	NPC285343
Remote Similarity	0.6537	NPC308906
Remote Similarity	0.6523	NPC312645
Remote Similarity	0.6522	NPC242923
Remote Similarity	0.652	NPC473800
Remote Similarity	0.6515	NPC328924
Remote Similarity	0.6515	NPC469554
Remote Similarity	0.65	NPC130570
Remote Similarity	0.6489	NPC323244
Remote Similarity	0.6486	NPC60621
Remote Similarity	0.6482	NPC5145
Remote Similarity	0.6473	NPC315804
Remote Similarity	0.6473	NPC313804
Remote Similarity	0.6471	NPC54744
Remote Similarity	0.6466	NPC182222
Remote Similarity	0.6444	NPC39092
Remote Similarity	0.6443	NPC469589
Remote Similarity	0.6439	NPC69843
Remote Similarity	0.6434	NPC314270
Remote Similarity	0.6431	NPC26679
Remote Similarity	0.6431	NPC471603
Remote Similarity	0.6429	NPC180504
Remote Similarity	0.6423	NPC472066
Remote Similarity	0.6423	NPC472067
Remote Similarity	0.6423	NPC472031
Remote Similarity	0.6423	NPC477630
Remote Similarity	0.6423	NPC477635
Remote Similarity	0.6421	NPC316224
Remote Similarity	0.6417	NPC320394
Remote Similarity	0.6414	NPC470500
Remote Similarity	0.641	NPC471891
Remote Similarity	0.6407	NPC99891
Remote Similarity	0.6407	NPC81175
Remote Similarity	0.6406	NPC471080
Remote Similarity	0.6406	NPC89508
Remote Similarity	0.6406	NPC476287
Remote Similarity	0.6406	NPC469592
Remote Similarity	0.6403	NPC258048
Remote Similarity	0.64	NPC193761
Remote Similarity	0.6394	NPC470785
Remote Similarity	0.6391	NPC321592
Remote Similarity	0.6391	NPC101543
Remote Similarity	0.6391	NPC54803
Remote Similarity	0.6381	NPC57453
Remote Similarity	0.6377	NPC326363
Remote Similarity	0.6374	NPC475271
Remote Similarity	0.6367	NPC323198
Remote Similarity	0.6364	NPC187145
Remote Similarity	0.6364	NPC165964
Remote Similarity	0.6364	NPC316403
Remote Similarity	0.636	NPC54537
Remote Similarity	0.6357	NPC8022
Remote Similarity	0.6357	NPC184680
Remote Similarity	0.6357	NPC470799
Remote Similarity	0.6357	NPC15801
Remote Similarity	0.6353	NPC260434
Remote Similarity	0.635	NPC472068
Remote Similarity	0.6343	NPC325976
Remote Similarity	0.634	NPC314954
Remote Similarity	0.6335	NPC476874
Remote Similarity	0.6328	NPC320968
Remote Similarity	0.6324	NPC472111
Remote Similarity	0.632	NPC272549
Remote Similarity	0.632	NPC19872
Remote Similarity	0.6316	NPC223409
Remote Similarity	0.6316	NPC322135
Remote Similarity	0.6316	NPC95240
Remote Similarity	0.6314	NPC185782
Remote Similarity	0.6308	NPC281049
Remote Similarity	0.6304	NPC118940
Remote Similarity	0.6304	NPC472098
Remote Similarity	0.6302	NPC304307
Remote Similarity	0.6302	NPC124920
Remote Similarity	0.6302	NPC476492
Remote Similarity	0.6302	NPC34580
Remote Similarity	0.6302	NPC118559
Remote Similarity	0.6293	NPC170114
Remote Similarity	0.6293	NPC288349
Remote Similarity	0.6288	NPC35761
Remote Similarity	0.6286	NPC63109
Remote Similarity	0.6278	NPC100547
Remote Similarity	0.6278	NPC33949
Remote Similarity	0.6278	NPC237978
Remote Similarity	0.6275	NPC476465
Remote Similarity	0.6273	NPC30540
Remote Similarity	0.6273	NPC470784
Remote Similarity	0.6273	NPC82472
Remote Similarity	0.6265	NPC267928
Remote Similarity	0.626	NPC472099
Remote Similarity	0.6255	NPC470549
Remote Similarity	0.6255	NPC62510
Remote Similarity	0.6255	NPC477979
Remote Similarity	0.6255	NPC478157
Remote Similarity	0.6255	NPC176538
Remote Similarity	0.625	NPC478158
Remote Similarity	0.625	NPC471614
Remote Similarity	0.6245	NPC476098
Remote Similarity	0.6245	NPC245816
Remote Similarity	0.6245	NPC476138
Remote Similarity	0.6245	NPC82070
Remote Similarity	0.6245	NPC26543
Remote Similarity	0.6241	NPC6215
Remote Similarity	0.6241	NPC261251
Remote Similarity	0.6241	NPC186351
Remote Similarity	0.6232	NPC152620
Remote Similarity	0.6231	NPC14288
Remote Similarity	0.6231	NPC74969
Remote Similarity	0.623	NPC232727
Remote Similarity	0.6227	NPC148889
Remote Similarity	0.6226	NPC123839
Remote Similarity	0.6221	NPC193267
Remote Similarity	0.6221	NPC136924
Remote Similarity	0.6221	NPC213530
Remote Similarity	0.622	NPC475070
Remote Similarity	0.6216	NPC282247
Remote Similarity	0.6214	NPC284678
Remote Similarity	0.6213	NPC41679
Remote Similarity	0.6213	NPC474183
Remote Similarity	0.6212	NPC46970
Remote Similarity	0.621	NPC279401
Remote Similarity	0.621	NPC226202
Remote Similarity	0.621	NPC79293
Remote Similarity	0.6207	NPC304926
Remote Similarity	0.6207	NPC476041
Remote Similarity	0.6207	NPC12100
Remote Similarity	0.6203	NPC214142
Remote Similarity	0.6201	NPC153400
Remote Similarity	0.6199	NPC295228
Remote Similarity	0.6198	NPC161887
Remote Similarity	0.6198	NPC314394
Remote Similarity	0.619	NPC214428
Remote Similarity	0.6185	NPC284888
Remote Similarity	0.6182	NPC316756
Remote Similarity	0.6172	NPC244741
Remote Similarity	0.6171	NPC300114
Remote Similarity	0.6171	NPC476451
Remote Similarity	0.6169	NPC152768
Remote Similarity	0.6169	NPC148183
Remote Similarity	0.6165	NPC313884
Remote Similarity	0.6165	NPC21638
Remote Similarity	0.6165	NPC98371
Remote Similarity	0.6162	NPC33064
Remote Similarity	0.6162	NPC245055
Remote Similarity	0.616	NPC52254
Remote Similarity	0.6157	NPC473376
Remote Similarity	0.6154	NPC151781
Remote Similarity	0.6154	NPC74562
Remote Similarity	0.6154	NPC229348
Remote Similarity	0.6154	NPC316181
Remote Similarity	0.6151	NPC476167
Remote Similarity	0.6151	NPC18487
Remote Similarity	0.6148	NPC287208
Remote Similarity	0.6148	NPC266249
Remote Similarity	0.6148	NPC475720
Remote Similarity	0.6148	NPC474192
Remote Similarity	0.6145	NPC473312

Drug Structure

NPD7273 OpenBabel08211711362D 49 52 0 0 1 0 0 0 0 0999 V2000 2.1200 -4.4428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7362 -4.9679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8497 4.4151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8497 4.4151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6994 0.9811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9384 -1.4428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5491 -2.4528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5491 -1.4717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6994 -2.9434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6994 -0.9811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8497 -2.4528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3152 -1.3868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3462 -1.5403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4717 -0.8497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9203 0.6211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3660 1.5418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0797 -4.2388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 3.9245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8497 1.4717 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8497 -1.4717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4687 -0.4177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4528 -0.8497 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.9007 -0.6661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0295 -1.6434 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.2915 0.1166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3828 -3.3057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8497 2.4528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9626 -1.3403 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9626 -0.3591 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.8779 1.6013 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.1657 -0.3288 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.2402 1.0964 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.5432 1.0075 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.9811 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.5945 0.0277 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3425 -3.1017 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6994 2.9434 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3617 -2.2366 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9811 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9811 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 2.9434 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7263 -2.5765 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0295 -0.0559 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.9811 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 9.2171 -1.3086 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9886 0.2056 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8497 1.4717 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3375 -2.3391 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 2 17 1 0 0 0 0 3 18 1 0 0 0 0 4 18 1 0 0 0 0 6 28 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 8 10 1 0 0 0 0 9 11 2 0 0 0 0 10 20 2 0 0 0 0 11 20 1 0 0 0 0 12 13 1 0 0 0 0 12 21 2 0 0 0 0 13 23 2 0 0 0 0 14 40 1 0 0 0 0 15 30 3 0 0 0 0 16 32 1 0 0 0 0 16 33 2 0 0 0 0 17 26 1 0 0 0 0 18 41 1 0 0 0 0 19 5 1 6 0 0 0 19 27 1 0 0 0 0 19 34 1 0 0 0 0 20 44 1 0 0 0 0 21 25 1 0 0 0 0 21 35 1 0 0 0 0 22 14 1 1 0 0 0 22 24 1 0 0 0 0 22 43 1 0 0 0 0 23 29 1 0 0 0 0 23 35 1 0 0 0 0 24 28 1 6 0 0 0 24 42 1 0 0 0 0 25 31 1 0 0 0 0 25 32 2 0 0 0 0 26 36 2 0 0 0 0 26 42 1 0 0 0 0 27 37 2 0 0 0 0 27 41 1 0 0 0 0 28 29 1 6 0 0 0 28 38 1 0 0 0 0 29 15 1 6 0 0 0 29 43 1 0 0 0 0 31 46 1 0 0 0 0 31 47 1 0 0 0 0 33 35 1 0 0 0 0 34 45 1 0 0 0 0 34 48 1 0 0 0 0 38 49 1 0 0 0 0 39 45 2 0 0 0 0 40 45 1 0 0 0 0 44 45 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB009400
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	58059494
ChEBI
CAS Number

Drug Properties

Molecular Weight	644.24
ALogP	-1.6798
MLogP	2.89
XLogP	2.048
HDA	14
HBD	3
Rotatable Bonds	22
TPSA	219.43
RO5 Violation	2