NPASS drugs

Drug Information

Drug ID:	NPD7799
Drug Name:	TPI-1020
Molecular Formula:	C33H39NO10
Canonical SMILES:	CCCC1O[C@H]2[C@](O1)(C(=O)COC(=O)c1ccc(cc1)CON(=O)=O)[C@@]1([C@@H](C2)[C@@H]2CCC3=CC(=O)C=C[C@@]3([C@H]2[C@H](C1)O)C)C
Standard InCHI:	InChI=1S/C33H39NO10/c1-4-5-28-43-27-15-24-23-11-10-21-14-22(35)12-13-31(21,2)29(23)25(36)16-32(24,3)33(27,44-28)26(37)18-41-30(38)20-8-6-19(7-9-20)17-42-34(39)40/h6-9,12-14,23-25,27-29,36H,4-5,10-11,15-18H2,1-3H3/t23-,24-,25-,27+,28?,29+,31-,32-,33+/m0/s1
Standard InCHIKey:	SYBXBIHWNMPDPT-PBCNJCODSA-N
Max Developmental Stage:	Discontinued
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD7799

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	258
0.1-0.2	998
0.2-0.3	1926
0.3-0.4	3526
0.4-0.5	6847
0.5-0.6	9043
0.6-0.7	7138
0.7-0.8	985
0.8-0.85	160
0.85-0.9	9
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
High Similarity	0.8634	NPC472657
High Similarity	0.8634	NPC472658
High Similarity	0.8606	NPC55744
High Similarity	0.8571	NPC102465
High Similarity	0.8571	NPC40138
High Similarity	0.8554	NPC150893
High Similarity	0.8554	NPC329960
High Similarity	0.8554	NPC295408
High Similarity	0.8537	NPC476784
Intermediate Similarity	0.8476	NPC469417
Intermediate Similarity	0.8466	NPC469456
Intermediate Similarity	0.8452	NPC325732
Intermediate Similarity	0.8452	NPC324769
Intermediate Similarity	0.8452	NPC477491
Intermediate Similarity	0.8443	NPC66193
Intermediate Similarity	0.8415	NPC106895
Intermediate Similarity	0.8395	NPC471103
Intermediate Similarity	0.8395	NPC51602
Intermediate Similarity	0.8393	NPC471134
Intermediate Similarity	0.8393	NPC471493
Intermediate Similarity	0.8375	NPC170668
Intermediate Similarity	0.8364	NPC322048
Intermediate Similarity	0.8364	NPC318447
Intermediate Similarity	0.8354	NPC282239
Intermediate Similarity	0.8354	NPC21410
Intermediate Similarity	0.8354	NPC472549
Intermediate Similarity	0.8354	NPC473670
Intermediate Similarity	0.8343	NPC61891
Intermediate Similarity	0.8333	NPC478073
Intermediate Similarity	0.8333	NPC7095
Intermediate Similarity	0.8323	NPC205389
Intermediate Similarity	0.8313	NPC469399
Intermediate Similarity	0.8304	NPC477488
Intermediate Similarity	0.8304	NPC477466
Intermediate Similarity	0.8304	NPC477469
Intermediate Similarity	0.8304	NPC477473
Intermediate Similarity	0.8304	NPC477471
Intermediate Similarity	0.8303	NPC217091
Intermediate Similarity	0.8303	NPC70344
Intermediate Similarity	0.8303	NPC323001
Intermediate Similarity	0.8303	NPC326235
Intermediate Similarity	0.8293	NPC471135
Intermediate Similarity	0.8282	NPC101043
Intermediate Similarity	0.8282	NPC306799
Intermediate Similarity	0.8276	NPC195972
Intermediate Similarity	0.8274	NPC477190
Intermediate Similarity	0.8274	NPC477188
Intermediate Similarity	0.8274	NPC43304
Intermediate Similarity	0.8272	NPC250046
Intermediate Similarity	0.8272	NPC81698
Intermediate Similarity	0.8272	NPC60509
Intermediate Similarity	0.8263	NPC471138
Intermediate Similarity	0.8263	NPC323356
Intermediate Similarity	0.8263	NPC309991
Intermediate Similarity	0.8263	NPC326328
Intermediate Similarity	0.8253	NPC472393
Intermediate Similarity	0.8253	NPC477735
Intermediate Similarity	0.8246	NPC469420
Intermediate Similarity	0.8239	NPC475135
Intermediate Similarity	0.8235	NPC475567
Intermediate Similarity	0.8235	NPC473468
Intermediate Similarity	0.8235	NPC473557
Intermediate Similarity	0.8232	NPC472548
Intermediate Similarity	0.8225	NPC322420
Intermediate Similarity	0.8221	NPC254558
Intermediate Similarity	0.8221	NPC112216
Intermediate Similarity	0.8221	NPC475417
Intermediate Similarity	0.8221	NPC125033
Intermediate Similarity	0.8221	NPC165260
Intermediate Similarity	0.8221	NPC473214
Intermediate Similarity	0.8221	NPC470245
Intermediate Similarity	0.8221	NPC475561
Intermediate Similarity	0.8221	NPC198455
Intermediate Similarity	0.8221	NPC25484
Intermediate Similarity	0.8221	NPC232583
Intermediate Similarity	0.8221	NPC161239
Intermediate Similarity	0.8221	NPC469448
Intermediate Similarity	0.8204	NPC477736
Intermediate Similarity	0.8204	NPC471102
Intermediate Similarity	0.8199	NPC127857
Intermediate Similarity	0.8199	NPC471107
Intermediate Similarity	0.8199	NPC471100
Intermediate Similarity	0.8193	NPC475638
Intermediate Similarity	0.8193	NPC290683
Intermediate Similarity	0.8193	NPC475548
Intermediate Similarity	0.8187	NPC475175
Intermediate Similarity	0.8187	NPC475531
Intermediate Similarity	0.8187	NPC475198
Intermediate Similarity	0.8187	NPC45307
Intermediate Similarity	0.8182	NPC265395
Intermediate Similarity	0.8182	NPC472005
Intermediate Similarity	0.8182	NPC158333
Intermediate Similarity	0.8182	NPC242262
Intermediate Similarity	0.8182	NPC469477
Intermediate Similarity	0.8182	NPC256142
Intermediate Similarity	0.8182	NPC473414
Intermediate Similarity	0.8182	NPC472030
Intermediate Similarity	0.8182	NPC304876
Intermediate Similarity	0.8182	NPC1173
Intermediate Similarity	0.8182	NPC257213
Intermediate Similarity	0.8182	NPC249471
Intermediate Similarity	0.8182	NPC237549
Intermediate Similarity	0.8182	NPC472022
Intermediate Similarity	0.8182	NPC133430
Intermediate Similarity	0.8176	NPC473497
Intermediate Similarity	0.8176	NPC475413
Intermediate Similarity	0.8176	NPC474303
Intermediate Similarity	0.8171	NPC470153
Intermediate Similarity	0.8166	NPC275477
Intermediate Similarity	0.8166	NPC475536
Intermediate Similarity	0.8166	NPC165234
Intermediate Similarity	0.816	NPC473215
Intermediate Similarity	0.816	NPC476975
Intermediate Similarity	0.8148	NPC477737
Intermediate Similarity	0.8148	NPC469513
Intermediate Similarity	0.8133	NPC228204
Intermediate Similarity	0.8133	NPC26033
Intermediate Similarity	0.8133	NPC112523
Intermediate Similarity	0.8133	NPC34066
Intermediate Similarity	0.8133	NPC5115
Intermediate Similarity	0.8133	NPC471176
Intermediate Similarity	0.8133	NPC114410
Intermediate Similarity	0.8125	NPC63737
Intermediate Similarity	0.8121	NPC477905
Intermediate Similarity	0.8118	NPC475464
Intermediate Similarity	0.8118	NPC475437
Intermediate Similarity	0.8118	NPC473797
Intermediate Similarity	0.8118	NPC475505
Intermediate Similarity	0.8118	NPC473641
Intermediate Similarity	0.8118	NPC475300
Intermediate Similarity	0.811	NPC476173
Intermediate Similarity	0.8095	NPC49297
Intermediate Similarity	0.8089	NPC473216
Intermediate Similarity	0.8089	NPC473399
Intermediate Similarity	0.8084	NPC154675
Intermediate Similarity	0.8075	NPC153214
Intermediate Similarity	0.8072	NPC477100
Intermediate Similarity	0.8072	NPC477098
Intermediate Similarity	0.8072	NPC77719
Intermediate Similarity	0.8072	NPC69425
Intermediate Similarity	0.8072	NPC219419
Intermediate Similarity	0.8063	NPC242355
Intermediate Similarity	0.8057	NPC469421
Intermediate Similarity	0.805	NPC325805
Intermediate Similarity	0.805	NPC272523
Intermediate Similarity	0.8037	NPC475552
Intermediate Similarity	0.8037	NPC473602
Intermediate Similarity	0.8036	NPC469771
Intermediate Similarity	0.8036	NPC181924
Intermediate Similarity	0.8025	NPC470231
Intermediate Similarity	0.8024	NPC469730
Intermediate Similarity	0.8024	NPC259144
Intermediate Similarity	0.8024	NPC469422
Intermediate Similarity	0.8024	NPC114357
Intermediate Similarity	0.8024	NPC473632
Intermediate Similarity	0.8024	NPC473611
Intermediate Similarity	0.8024	NPC155329
Intermediate Similarity	0.8024	NPC132599
Intermediate Similarity	0.8012	NPC472546
Intermediate Similarity	0.8012	NPC182869
Intermediate Similarity	0.8011	NPC299855
Intermediate Similarity	0.8011	NPC96194
Intermediate Similarity	0.8	NPC477097
Intermediate Similarity	0.8	NPC473440
Intermediate Similarity	0.8	NPC90614
Intermediate Similarity	0.8	NPC477101
Intermediate Similarity	0.8	NPC475660
Intermediate Similarity	0.8	NPC186746
Intermediate Similarity	0.8	NPC477099
Intermediate Similarity	0.7989	NPC469419
Intermediate Similarity	0.7988	NPC319404
Intermediate Similarity	0.7987	NPC86772
Intermediate Similarity	0.7977	NPC161151
Intermediate Similarity	0.7976	NPC11410
Intermediate Similarity	0.7975	NPC79699
Intermediate Similarity	0.7975	NPC469349
Intermediate Similarity	0.7975	NPC470157
Intermediate Similarity	0.7975	NPC177940
Intermediate Similarity	0.7975	NPC476973
Intermediate Similarity	0.7975	NPC158663
Intermediate Similarity	0.7975	NPC96903
Intermediate Similarity	0.7975	NPC171525
Intermediate Similarity	0.7975	NPC277053
Intermediate Similarity	0.7975	NPC29704
Intermediate Similarity	0.7975	NPC470159
Intermediate Similarity	0.7975	NPC70403
Intermediate Similarity	0.7975	NPC472572
Intermediate Similarity	0.7975	NPC200471
Intermediate Similarity	0.7975	NPC174982
Intermediate Similarity	0.7975	NPC184817
Intermediate Similarity	0.7975	NPC473088
Intermediate Similarity	0.7975	NPC472568
Intermediate Similarity	0.7975	NPC472575
Intermediate Similarity	0.7975	NPC301946
Intermediate Similarity	0.7975	NPC471104
Intermediate Similarity	0.7975	NPC472571
Intermediate Similarity	0.7967	NPC189704
Intermediate Similarity	0.7964	NPC11588
Intermediate Similarity	0.7964	NPC229545
Intermediate Similarity	0.7964	NPC248265

Drug Structure

NPD7799 OpenBabel08211712032D 45 50 0 0 1 0 0 0 0 0999 V2000 -2.0976 2.7315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4017 -2.7193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1273 -1.5516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2019 2.3328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0995 1.3577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1026 1.1764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4763 0.1783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5263 0.3832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9001 -0.6149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0998 -0.7585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2507 -0.2683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0998 -3.6997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2507 -3.2095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9488 -2.2291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3488 0.6907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7036 -1.7389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6538 1.8671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7975 -1.9962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0776 1.0739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9251 -0.5124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0998 -1.7389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9488 -3.2095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4017 -0.7585 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5526 -0.2683 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5526 -2.2291 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1775 -1.8937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3738 0.7932 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2038 0.9590 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.4017 -1.7389 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.3488 -1.3055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2507 -2.2291 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7036 -0.7585 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9750 -0.1025 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.8313 3.5559 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.7979 -3.6997 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5526 -3.2095 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7538 -2.6869 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7476 -2.2012 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4326 4.4515 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8064 3.4534 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3738 -1.2031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2551 2.7627 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6452 1.4492 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4017 -3.6997 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 3 32 1 0 0 0 0 4 5 1 0 0 0 0 5 28 1 0 0 0 0 6 8 1 0 0 0 0 6 19 2 0 0 0 0 7 9 2 0 0 0 0 7 19 1 0 0 0 0 8 20 2 0 0 0 0 9 20 1 0 0 0 0 10 11 1 0 0 0 0 10 21 1 0 0 0 0 12 13 2 0 0 0 0 12 22 1 0 0 0 0 13 31 1 0 0 0 0 14 21 2 0 0 0 0 14 22 1 0 0 0 0 15 24 1 0 0 0 0 15 27 1 0 0 0 0 16 25 1 0 0 0 0 16 32 1 0 0 0 0 17 19 1 0 0 0 0 17 42 1 0 0 0 0 18 26 1 0 0 0 0 18 41 1 0 0 0 0 20 30 1 0 0 0 0 21 31 1 0 0 0 0 22 35 2 0 0 0 0 23 11 1 6 0 0 0 23 24 1 0 0 0 0 23 29 1 0 0 0 0 24 32 1 1 0 0 0 25 29 1 0 0 0 0 25 36 1 1 0 0 0 26 37 2 0 0 0 0 27 33 1 6 0 0 0 27 43 1 0 0 0 0 28 43 1 0 0 0 0 28 44 1 0 0 0 0 29 31 1 1 0 0 0 30 38 2 0 0 0 0 30 41 1 0 0 0 0 31 2 1 1 0 0 0 32 33 1 6 0 0 0 33 26 1 1 0 0 0 33 44 1 0 0 0 0 34 39 2 0 0 0 0 34 40 2 0 0 0 0 34 42 1 0 0 0 0 36 45 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB004295
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	609.26
ALogP	-1.0375
MLogP	3.88
XLogP	4.699
HDA	7
HBD	1
Rotatable Bonds	14
TPSA	154.18
RO5 Violation	0