NPASS drugs

Drug Information

Drug ID:	NPD8011
Drug Name:	NNC-26-0762
Molecular Formula:	C36H42N6O4
Canonical SMILES:	NCCCC[C@@H](C(=N)O)N=C([C@H](N=C([C@H](N=C(c1cccc(c1)CN)O)Cc1ccc2c(c1)cccc2)O)Cc1ccccc1)O
Standard InCHI:	InChI=1S/C36H42N6O4/c37-18-7-6-15-30(33(39)43)40-35(45)31(21-24-9-2-1-3-10-24)42-36(46)32(41-34(44)29-14-8-11-26(20-29)23-38)22-25-16-17-27-12-4-5-13-28(27)19-25/h1-5,8-14,16-17,19-20,30-32H,6-7,15,18,21-23,37-38H2,(H2,39,43)(H,40,45)(H,41,44)(H,42,46)/t30-,31+,32+/m0/s1
Standard InCHIKey:	GHCBAJHMFBZCQZ-DCMFLLSESA-N
Max Developmental Stage:	Discontinued
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD8011

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	188
0.1-0.2	953
0.2-0.3	4566
0.3-0.4	9184
0.4-0.5	11531
0.5-0.6	4047
0.6-0.7	407
0.7-0.8	14
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	0.7744	NPC273830
Intermediate Similarity	0.746	NPC211551
Intermediate Similarity	0.7426	NPC109151
Intermediate Similarity	0.741	NPC199738
Intermediate Similarity	0.741	NPC210950
Intermediate Similarity	0.7317	NPC33168
Intermediate Similarity	0.7206	NPC283760
Intermediate Similarity	0.7143	NPC4974
Intermediate Similarity	0.7103	NPC132847
Intermediate Similarity	0.7059	NPC38458
Intermediate Similarity	0.7059	NPC311737
Intermediate Similarity	0.704	NPC475439
Intermediate Similarity	0.704	NPC311242
Intermediate Similarity	0.704	NPC473501
Remote Similarity	0.6986	NPC267237
Remote Similarity	0.6985	NPC82963
Remote Similarity	0.6966	NPC326966
Remote Similarity	0.696	NPC25565
Remote Similarity	0.6912	NPC317254
Remote Similarity	0.6897	NPC476565
Remote Similarity	0.6883	NPC254798
Remote Similarity	0.6839	NPC223236
Remote Similarity	0.6839	NPC259350
Remote Similarity	0.6829	NPC172128
Remote Similarity	0.6828	NPC325651
Remote Similarity	0.6803	NPC244866
Remote Similarity	0.6803	NPC3202
Remote Similarity	0.68	NPC214988
Remote Similarity	0.6791	NPC319579
Remote Similarity	0.6735	NPC246913
Remote Similarity	0.6732	NPC473922
Remote Similarity	0.673	NPC18614
Remote Similarity	0.6709	NPC475432
Remote Similarity	0.6708	NPC29647
Remote Similarity	0.6694	NPC471307
Remote Similarity	0.6694	NPC141139
Remote Similarity	0.6694	NPC159178
Remote Similarity	0.6694	NPC121872
Remote Similarity	0.6694	NPC78041
Remote Similarity	0.6694	NPC209764
Remote Similarity	0.6694	NPC74936
Remote Similarity	0.6692	NPC318154
Remote Similarity	0.6691	NPC474584
Remote Similarity	0.6689	NPC153007
Remote Similarity	0.6667	NPC52475
Remote Similarity	0.6667	NPC195766
Remote Similarity	0.6667	NPC206736
Remote Similarity	0.6667	NPC79328
Remote Similarity	0.6644	NPC111428
Remote Similarity	0.6642	NPC96224
Remote Similarity	0.6642	NPC153690
Remote Similarity	0.6642	NPC24101
Remote Similarity	0.664	NPC226438
Remote Similarity	0.6614	NPC161972
Remote Similarity	0.6614	NPC303045
Remote Similarity	0.6613	NPC470877
Remote Similarity	0.6606	NPC328649
Remote Similarity	0.6604	NPC275839
Remote Similarity	0.6601	NPC168861
Remote Similarity	0.6601	NPC323123
Remote Similarity	0.6594	NPC118202
Remote Similarity	0.6593	NPC258056
Remote Similarity	0.6591	NPC88267
Remote Similarity	0.6591	NPC224610
Remote Similarity	0.6591	NPC113326
Remote Similarity	0.6591	NPC194390
Remote Similarity	0.6589	NPC303611
Remote Similarity	0.6589	NPC108606
Remote Similarity	0.6589	NPC226096
Remote Similarity	0.6589	NPC164514
Remote Similarity	0.6589	NPC290515
Remote Similarity	0.6587	NPC265521
Remote Similarity	0.6577	NPC149379
Remote Similarity	0.6571	NPC299180
Remote Similarity	0.657	NPC40496
Remote Similarity	0.657	NPC119068
Remote Similarity	0.6566	NPC209377
Remote Similarity	0.6544	NPC474149
Remote Similarity	0.6543	NPC473738
Remote Similarity	0.6536	NPC211468
Remote Similarity	0.6536	NPC219233
Remote Similarity	0.6536	NPC170170
Remote Similarity	0.6535	NPC471309
Remote Similarity	0.6532	NPC257269
Remote Similarity	0.6532	NPC230276
Remote Similarity	0.6531	NPC40488
Remote Similarity	0.6527	NPC223077
Remote Similarity	0.6527	NPC195392
Remote Similarity	0.6527	NPC56887
Remote Similarity	0.6527	NPC193853
Remote Similarity	0.6504	NPC203076
Remote Similarity	0.65	NPC265473
Remote Similarity	0.65	NPC276665
Remote Similarity	0.6493	NPC327481
Remote Similarity	0.6489	NPC469457
Remote Similarity	0.6486	NPC271808
Remote Similarity	0.6484	NPC215351
Remote Similarity	0.6484	NPC20142
Remote Similarity	0.6481	NPC93343
Remote Similarity	0.6471	NPC65855
Remote Similarity	0.6471	NPC292758
Remote Similarity	0.6466	NPC150254
Remote Similarity	0.6466	NPC304761
Remote Similarity	0.6466	NPC226778
Remote Similarity	0.6466	NPC147000
Remote Similarity	0.6457	NPC128645
Remote Similarity	0.6452	NPC198747
Remote Similarity	0.6452	NPC473031
Remote Similarity	0.6447	NPC64205
Remote Similarity	0.6444	NPC142297
Remote Similarity	0.6444	NPC37584
Remote Similarity	0.6438	NPC472414
Remote Similarity	0.6434	NPC3371
Remote Similarity	0.6433	NPC328824
Remote Similarity	0.6433	NPC475578
Remote Similarity	0.6433	NPC44649
Remote Similarity	0.6429	NPC476989
Remote Similarity	0.6424	NPC289776
Remote Similarity	0.6424	NPC191863
Remote Similarity	0.6424	NPC133470
Remote Similarity	0.6414	NPC471314
Remote Similarity	0.6414	NPC471315
Remote Similarity	0.6408	NPC470546
Remote Similarity	0.6403	NPC321589
Remote Similarity	0.6403	NPC474544
Remote Similarity	0.6403	NPC1986
Remote Similarity	0.6403	NPC322239
Remote Similarity	0.6395	NPC477937
Remote Similarity	0.6395	NPC278097
Remote Similarity	0.6392	NPC5462
Remote Similarity	0.6391	NPC19856
Remote Similarity	0.6389	NPC71684
Remote Similarity	0.6383	NPC470544
Remote Similarity	0.6383	NPC147957
Remote Similarity	0.6377	NPC329011
Remote Similarity	0.6376	NPC124802
Remote Similarity	0.6374	NPC108434
Remote Similarity	0.6374	NPC475215
Remote Similarity	0.637	NPC473938
Remote Similarity	0.637	NPC231705
Remote Similarity	0.6364	NPC268572
Remote Similarity	0.6364	NPC43275
Remote Similarity	0.6357	NPC205652
Remote Similarity	0.6357	NPC58674
Remote Similarity	0.6352	NPC476757
Remote Similarity	0.6352	NPC245974
Remote Similarity	0.6349	NPC199567
Remote Similarity	0.6345	NPC27581
Remote Similarity	0.6341	NPC107602
Remote Similarity	0.6338	NPC470545
Remote Similarity	0.6333	NPC255447
Remote Similarity	0.6333	NPC126859
Remote Similarity	0.6333	NPC259665
Remote Similarity	0.6333	NPC89769
Remote Similarity	0.6331	NPC68328
Remote Similarity	0.6329	NPC247298
Remote Similarity	0.6329	NPC311658
Remote Similarity	0.6327	NPC47667
Remote Similarity	0.6325	NPC221864
Remote Similarity	0.6325	NPC7393
Remote Similarity	0.6323	NPC197921
Remote Similarity	0.6319	NPC275027
Remote Similarity	0.6319	NPC45777
Remote Similarity	0.6319	NPC477061
Remote Similarity	0.6319	NPC190663
Remote Similarity	0.6319	NPC26601
Remote Similarity	0.6319	NPC326232
Remote Similarity	0.6316	NPC327226
Remote Similarity	0.631	NPC233650
Remote Similarity	0.6309	NPC477839
Remote Similarity	0.6309	NPC295478
Remote Similarity	0.6309	NPC71271
Remote Similarity	0.6309	NPC259098
Remote Similarity	0.6309	NPC473322
Remote Similarity	0.6309	NPC197680
Remote Similarity	0.6306	NPC222039
Remote Similarity	0.6306	NPC100478
Remote Similarity	0.6301	NPC472415
Remote Similarity	0.6301	NPC35996
Remote Similarity	0.6299	NPC316108
Remote Similarity	0.6294	NPC122009
Remote Similarity	0.6291	NPC476689
Remote Similarity	0.6291	NPC476685
Remote Similarity	0.6291	NPC476687
Remote Similarity	0.6291	NPC42423
Remote Similarity	0.6287	NPC205255
Remote Similarity	0.6287	NPC119649
Remote Similarity	0.6287	NPC235143
Remote Similarity	0.6287	NPC271388
Remote Similarity	0.6287	NPC223207
Remote Similarity	0.6287	NPC230956
Remote Similarity	0.6282	NPC91953
Remote Similarity	0.628	NPC217801
Remote Similarity	0.6279	NPC231371
Remote Similarity	0.6273	NPC233702
Remote Similarity	0.6272	NPC134858
Remote Similarity	0.6269	NPC164859
Remote Similarity	0.6269	NPC471317
Remote Similarity	0.6268	NPC261973
Remote Similarity	0.6265	NPC123848

Drug Structure

NPD8011 OpenBabel08211712032D 55 58 0 0 1 0 0 0 0 0999 V2000 -8.6603 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6603 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7942 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5263 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.3923 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7942 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9282 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6603 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.3923 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9282 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7942 1.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.0622 -0.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.4641 0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.7942 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9282 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.2583 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 4.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.6603 3.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.9282 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.9282 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.7942 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.2583 -1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.1244 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 4.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5263 2.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9282 4.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6603 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -2.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 2 9 1 0 0 0 0 3 10 2 0 0 0 0 4 5 2 0 0 0 0 4 12 1 0 0 0 0 5 13 1 0 0 0 0 6 7 1 0 0 0 0 6 15 1 0 0 0 0 7 18 1 0 0 0 0 8 11 2 0 0 0 0 8 14 1 0 0 0 0 9 24 2 0 0 0 0 10 24 1 0 0 0 0 11 26 1 0 0 0 0 12 27 2 0 0 0 0 13 28 2 0 0 0 0 14 29 2 0 0 0 0 16 17 2 0 0 0 0 16 25 1 0 0 0 0 17 27 1 0 0 0 0 18 37 1 0 0 0 0 19 25 2 0 0 0 0 19 28 1 0 0 0 0 20 26 2 0 0 0 0 20 29 1 0 0 0 0 21 24 1 0 0 0 0 22 25 1 0 0 0 0 23 26 1 0 0 0 0 23 38 1 0 0 0 0 27 28 1 0 0 0 0 29 34 1 0 0 0 0 30 15 1 1 0 0 0 30 33 1 0 0 0 0 30 40 1 0 0 0 0 31 21 1 6 0 0 0 31 35 1 0 0 0 0 31 42 1 0 0 0 0 32 22 1 6 0 0 0 32 36 1 0 0 0 0 32 41 1 0 0 0 0 33 39 2 0 0 0 0 33 43 1 0 0 0 0 34 41 2 3 0 0 0 34 44 1 0 0 0 0 35 40 2 3 0 0 0 35 45 1 0 0 0 0 36 42 2 3 0 0 0 36 46 1 0 0 0 0 37 47 1 0 0 0 0 37 48 1 0 0 0 0 38 49 1 0 0 0 0 38 50 1 0 0 0 0 39 51 1 0 0 0 0 43 52 1 0 0 0 0 44 53 1 0 0 0 0 45 54 1 0 0 0 0 46 55 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB008984
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	622.33
ALogP	-3.0135
MLogP	4.32
XLogP	9.478
HDA	10
HBD	7
Rotatable Bonds	22
TPSA	193.89
RO5 Violation	3