NPASS drugs

Drug Information

Drug ID:	NPD6987
Drug Name:	Aleplasinin
Molecular Formula:	C28H27NO3
Canonical SMILES:	Cc1cccc(c1)c1ccc2c(c1)c(cn2Cc1ccc(cc1)C(C)(C)C)C(=O)C(=O)O
Standard InCHI:	InChI=1S/C28H27NO3/c1-18-6-5-7-20(14-18)21-10-13-25-23(15-21)24(26(30)27(31)32)17-29(25)16-19-8-11-22(12-9-19)28(2,3)4/h5-15,17H,16H2,1-4H3,(H,31,32)
Standard InCHIKey:	HSXLMAFNWCSZGP-UHFFFAOYSA-N
Max Developmental Stage:	Phase 1
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD6987

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	278
0.1-0.2	1433
0.2-0.3	6807
0.3-0.4	14350
0.4-0.5	4991
0.5-0.6	1365
0.6-0.7	1349
0.7-0.8	312
0.8-0.85	5
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	0.8177	NPC154339
Intermediate Similarity	0.8144	NPC267343
Intermediate Similarity	0.8081	NPC252338
Intermediate Similarity	0.8071	NPC474916
Intermediate Similarity	0.802	NPC227582
Intermediate Similarity	0.799	NPC83111
Intermediate Similarity	0.7937	NPC111275
Intermediate Similarity	0.7926	NPC139763
Intermediate Similarity	0.7895	NPC55772
Intermediate Similarity	0.7822	NPC57398
Intermediate Similarity	0.7822	NPC260900
Intermediate Similarity	0.7801	NPC248462
Intermediate Similarity	0.7795	NPC278434
Intermediate Similarity	0.7784	NPC282103
Intermediate Similarity	0.7761	NPC81535
Intermediate Similarity	0.7751	NPC474412
Intermediate Similarity	0.771	NPC229893
Intermediate Similarity	0.7708	NPC213468
Intermediate Similarity	0.77	NPC472116
Intermediate Similarity	0.768	NPC159125
Intermediate Similarity	0.7674	NPC476818
Intermediate Similarity	0.7673	NPC74413
Intermediate Similarity	0.7656	NPC64436
Intermediate Similarity	0.7653	NPC315555
Intermediate Similarity	0.765	NPC202812
Intermediate Similarity	0.7638	NPC47190
Intermediate Similarity	0.7624	NPC131887
Intermediate Similarity	0.7624	NPC67288
Intermediate Similarity	0.7624	NPC149708
Intermediate Similarity	0.7588	NPC138370
Intermediate Similarity	0.7577	NPC471997
Intermediate Similarity	0.7566	NPC114637
Intermediate Similarity	0.7563	NPC62749
Intermediate Similarity	0.7562	NPC195239
Intermediate Similarity	0.7562	NPC157828
Intermediate Similarity	0.7561	NPC328318
Intermediate Similarity	0.7561	NPC328596
Intermediate Similarity	0.7526	NPC78020
Intermediate Similarity	0.7526	NPC70949
Intermediate Similarity	0.7525	NPC11445
Intermediate Similarity	0.7512	NPC304203
Intermediate Similarity	0.75	NPC477976
Intermediate Similarity	0.75	NPC473689
Intermediate Similarity	0.75	NPC242116
Intermediate Similarity	0.75	NPC292416
Intermediate Similarity	0.75	NPC476460
Intermediate Similarity	0.7488	NPC276657
Intermediate Similarity	0.7487	NPC321708
Intermediate Similarity	0.7477	NPC475406
Intermediate Similarity	0.7475	NPC289299
Intermediate Similarity	0.7475	NPC160381
Intermediate Similarity	0.7475	NPC57994
Intermediate Similarity	0.7466	NPC244839
Intermediate Similarity	0.7466	NPC319880
Intermediate Similarity	0.7466	NPC320324
Intermediate Similarity	0.7461	NPC469938
Intermediate Similarity	0.7453	NPC317752
Intermediate Similarity	0.7452	NPC317373
Intermediate Similarity	0.7444	NPC327904
Intermediate Similarity	0.7444	NPC38959
Intermediate Similarity	0.7443	NPC146824
Intermediate Similarity	0.7441	NPC82370
Intermediate Similarity	0.7437	NPC472323
Intermediate Similarity	0.7433	NPC129721
Intermediate Similarity	0.7432	NPC237702
Intermediate Similarity	0.7427	NPC471944
Intermediate Similarity	0.7423	NPC267885
Intermediate Similarity	0.7423	NPC84347
Intermediate Similarity	0.7416	NPC225821
Intermediate Similarity	0.7409	NPC475362
Intermediate Similarity	0.7406	NPC219087
Intermediate Similarity	0.7406	NPC87856
Intermediate Similarity	0.7406	NPC318299
Intermediate Similarity	0.7404	NPC327592
Intermediate Similarity	0.7402	NPC90229
Intermediate Similarity	0.7398	NPC15840
Intermediate Similarity	0.7398	NPC73994
Intermediate Similarity	0.7393	NPC309845
Intermediate Similarity	0.7387	NPC235684
Intermediate Similarity	0.7385	NPC284775
Intermediate Similarity	0.7385	NPC157583
Intermediate Similarity	0.7383	NPC203614
Intermediate Similarity	0.7381	NPC258062
Intermediate Similarity	0.7376	NPC67551
Intermediate Similarity	0.7374	NPC477003
Intermediate Similarity	0.7374	NPC46895
Intermediate Similarity	0.7373	NPC2395
Intermediate Similarity	0.7371	NPC110500
Intermediate Similarity	0.7371	NPC203468
Intermediate Similarity	0.7371	NPC149155
Intermediate Similarity	0.7371	NPC469529
Intermediate Similarity	0.7368	NPC265100
Intermediate Similarity	0.7364	NPC228377
Intermediate Similarity	0.7364	NPC476110
Intermediate Similarity	0.7364	NPC122968
Intermediate Similarity	0.7364	NPC475631
Intermediate Similarity	0.7364	NPC328186
Intermediate Similarity	0.7364	NPC475600
Intermediate Similarity	0.7364	NPC87152
Intermediate Similarity	0.7364	NPC477787
Intermediate Similarity	0.7363	NPC329858
Intermediate Similarity	0.736	NPC113626
Intermediate Similarity	0.736	NPC71037
Intermediate Similarity	0.7356	NPC98715
Intermediate Similarity	0.7354	NPC70155
Intermediate Similarity	0.7352	NPC235885
Intermediate Similarity	0.7347	NPC126709
Intermediate Similarity	0.7347	NPC248041
Intermediate Similarity	0.7345	NPC253482
Intermediate Similarity	0.7342	NPC475596
Intermediate Similarity	0.7342	NPC475303
Intermediate Similarity	0.7342	NPC316841
Intermediate Similarity	0.733	NPC471977
Intermediate Similarity	0.733	NPC475644
Intermediate Similarity	0.733	NPC471190
Intermediate Similarity	0.733	NPC470486
Intermediate Similarity	0.7325	NPC475648
Intermediate Similarity	0.7324	NPC6865
Intermediate Similarity	0.7324	NPC153980
Intermediate Similarity	0.7323	NPC469358
Intermediate Similarity	0.731	NPC61011
Intermediate Similarity	0.7309	NPC30456
Intermediate Similarity	0.7308	NPC162730
Intermediate Similarity	0.7308	NPC476073
Intermediate Similarity	0.7306	NPC250807
Intermediate Similarity	0.7306	NPC76565
Intermediate Similarity	0.7306	NPC57797
Intermediate Similarity	0.7302	NPC132211
Intermediate Similarity	0.7296	NPC145885
Intermediate Similarity	0.7296	NPC14113
Intermediate Similarity	0.7296	NPC84827
Intermediate Similarity	0.7295	NPC213308
Intermediate Similarity	0.7286	NPC238457
Intermediate Similarity	0.7286	NPC472119
Intermediate Similarity	0.7277	NPC72956
Intermediate Similarity	0.7273	NPC475137
Intermediate Similarity	0.7273	NPC475498
Intermediate Similarity	0.7273	NPC473850
Intermediate Similarity	0.7269	NPC471583
Intermediate Similarity	0.7269	NPC471782
Intermediate Similarity	0.7269	NPC472285
Intermediate Similarity	0.7264	NPC271862
Intermediate Similarity	0.7261	NPC178858
Intermediate Similarity	0.726	NPC477788
Intermediate Similarity	0.7259	NPC283219
Intermediate Similarity	0.7256	NPC478157
Intermediate Similarity	0.7255	NPC88315
Intermediate Similarity	0.7251	NPC46225
Intermediate Similarity	0.7244	NPC35208
Intermediate Similarity	0.7244	NPC327769
Intermediate Similarity	0.7243	NPC151976
Intermediate Similarity	0.724	NPC473506
Intermediate Similarity	0.7238	NPC477043
Intermediate Similarity	0.7238	NPC314648
Intermediate Similarity	0.7236	NPC243058
Intermediate Similarity	0.723	NPC470020
Intermediate Similarity	0.723	NPC234999
Intermediate Similarity	0.7225	NPC193761
Intermediate Similarity	0.7225	NPC474116
Intermediate Similarity	0.7225	NPC278540
Intermediate Similarity	0.7222	NPC204491
Intermediate Similarity	0.7222	NPC36405
Intermediate Similarity	0.7217	NPC127677
Intermediate Similarity	0.7214	NPC478077
Intermediate Similarity	0.7209	NPC267965
Intermediate Similarity	0.7208	NPC234987
Intermediate Similarity	0.7208	NPC83774
Intermediate Similarity	0.7207	NPC74575
Intermediate Similarity	0.7204	NPC313345
Intermediate Similarity	0.7204	NPC314855
Intermediate Similarity	0.7204	NPC313796
Intermediate Similarity	0.7204	NPC315638
Intermediate Similarity	0.7202	NPC74360
Intermediate Similarity	0.72	NPC203635
Intermediate Similarity	0.72	NPC207851
Intermediate Similarity	0.72	NPC258480
Intermediate Similarity	0.7198	NPC102008
Intermediate Similarity	0.7195	NPC245756
Intermediate Similarity	0.7192	NPC314333
Intermediate Similarity	0.719	NPC317701
Intermediate Similarity	0.7189	NPC27041
Intermediate Similarity	0.7184	NPC472293
Intermediate Similarity	0.7184	NPC109922
Intermediate Similarity	0.7181	NPC200743
Intermediate Similarity	0.7177	NPC300183
Intermediate Similarity	0.7176	NPC237740
Intermediate Similarity	0.7171	NPC81802
Intermediate Similarity	0.7171	NPC269886
Intermediate Similarity	0.7171	NPC326422
Intermediate Similarity	0.7171	NPC472295
Intermediate Similarity	0.7171	NPC247735
Intermediate Similarity	0.7171	NPC472210
Intermediate Similarity	0.717	NPC315545
Intermediate Similarity	0.717	NPC314297
Intermediate Similarity	0.7163	NPC475778
Intermediate Similarity	0.7163	NPC471194
Intermediate Similarity	0.7163	NPC471193
Intermediate Similarity	0.7162	NPC470018
Intermediate Similarity	0.7157	NPC473763
Intermediate Similarity	0.7157	NPC117244

Drug Structure

NPD6987 OpenBabel08211711352D 33 36 0 0 0 0 0 0 0 0999 V2000 6.1472 1.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9648 -2.4518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0137 -2.7609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8907 -1.0396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4152 3.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2812 2.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5491 2.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5962 -2.1100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9563 -0.4158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6831 0.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5743 -2.3179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9344 -0.6237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8171 -0.1910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4152 1.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8171 1.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3090 -0.9511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5878 0.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2812 1.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2872 -1.1590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5491 1.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6831 1.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2435 -1.5748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9511 1.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.6180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9511 0.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3090 2.5691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3601 3.3122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2216 -1.7827 0.0000 C 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 -1.2872 2.7770 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3383 3.1043 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0511 4.2633 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0074 3.8475 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 2 28 1 0 0 0 0 3 28 1 0 0 0 0 4 28 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 6 18 1 0 0 0 0 7 20 2 0 0 0 0 8 11 1 0 0 0 0 8 19 2 0 0 0 0 9 12 2 0 0 0 0 9 19 1 0 0 0 0 10 13 2 0 0 0 0 10 21 1 0 0 0 0 11 22 2 0 0 0 0 12 22 1 0 0 0 0 13 25 1 0 0 0 0 14 18 2 0 0 0 0 14 20 1 0 0 0 0 15 21 2 0 0 0 0 15 23 1 0 0 0 0 16 19 1 0 0 0 0 16 29 1 0 0 0 0 17 24 2 0 0 0 0 17 29 1 0 0 0 0 20 21 1 0 0 0 0 22 28 1 0 0 0 0 23 24 1 0 0 0 0 23 25 2 0 0 0 0 24 26 1 0 0 0 0 25 29 1 0 0 0 0 26 27 1 0 0 0 0 26 30 2 0 0 0 0 27 31 1 0 0 0 0 27 32 2 0 0 0 0 31 33 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB001642
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	425.20
ALogP	1.7194
MLogP	4.1
XLogP	10.047
HDA	4
HBD	1
Rotatable Bonds	11
TPSA	59.3
RO5 Violation	1