NPASS drugs

Drug Information

Drug ID:	NPD6624
Drug Name:	CI-1013
Molecular Formula:	C26H32N2O6S2
Canonical SMILES:	CC[C@@H]([C@@H](C(=O)O)N=C(c1ccccc1SSc1ccccc1C(=N[C@@H]([C@H](CC)C)C(=O)O)O)O)C
Standard InCHI:	InChI=1S/C26H32N2O6S2/c1-5-15(3)21(25(31)32)27-23(29)17-11-7-9-13-19(17)35-36-20-14-10-8-12-18(20)24(30)28-22(26(33)34)16(4)6-2/h7-16,21-22H,5-6H2,1-4H3,(H,27,29)(H,28,30)(H,31,32)(H,33,34)/t15-,16-,21-,22-/m0/s1
Standard InCHIKey:	SUQDXZBTWJQATJ-QDGJQWLKSA-N
Max Developmental Stage:	Discontinued
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD6624

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	81
0.1-0.2	639
0.2-0.3	2487
0.3-0.4	9622
0.4-0.5	13524
0.5-0.6	3995
0.6-0.7	489
0.7-0.8	53
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	0.7984	NPC4974
Intermediate Similarity	0.7739	NPC3371
Intermediate Similarity	0.7727	NPC199738
Intermediate Similarity	0.7727	NPC210950
Intermediate Similarity	0.7672	NPC33168
Intermediate Similarity	0.763	NPC326966
Intermediate Similarity	0.7563	NPC318154
Intermediate Similarity	0.7521	NPC211551
Intermediate Similarity	0.7462	NPC476183
Intermediate Similarity	0.7462	NPC190663
Intermediate Similarity	0.7445	NPC244866
Intermediate Similarity	0.7405	NPC476184
Intermediate Similarity	0.7405	NPC476281
Intermediate Similarity	0.7381	NPC474584
Intermediate Similarity	0.736	NPC319579
Intermediate Similarity	0.7353	NPC325651
Intermediate Similarity	0.7348	NPC160493
Intermediate Similarity	0.7317	NPC327481
Intermediate Similarity	0.7313	NPC47667
Intermediate Similarity	0.7293	NPC476278
Intermediate Similarity	0.7279	NPC296712
Intermediate Similarity	0.7246	NPC45191
Intermediate Similarity	0.7244	NPC273814
Intermediate Similarity	0.7239	NPC476260
Intermediate Similarity	0.7239	NPC476241
Intermediate Similarity	0.7218	NPC474862
Intermediate Similarity	0.7185	NPC476179
Intermediate Similarity	0.7185	NPC476125
Intermediate Similarity	0.7121	NPC319950
Intermediate Similarity	0.7107	NPC12730
Intermediate Similarity	0.7101	NPC478147
Intermediate Similarity	0.7099	NPC470545
Intermediate Similarity	0.7099	NPC169328
Intermediate Similarity	0.7068	NPC45777
Intermediate Similarity	0.7068	NPC477061
Intermediate Similarity	0.7068	NPC80150
Intermediate Similarity	0.7045	NPC470546
Intermediate Similarity	0.7045	NPC237420
Intermediate Similarity	0.7045	NPC310467
Intermediate Similarity	0.7043	NPC198747
Intermediate Similarity	0.7042	NPC6570
Intermediate Similarity	0.704	NPC191215
Intermediate Similarity	0.704	NPC274089
Intermediate Similarity	0.7037	NPC35996
Intermediate Similarity	0.7034	NPC265521
Intermediate Similarity	0.7031	NPC227553
Intermediate Similarity	0.7031	NPC163674
Intermediate Similarity	0.7023	NPC470544
Intermediate Similarity	0.7009	NPC172128
Intermediate Similarity	0.7009	NPC258627
Intermediate Similarity	0.7007	NPC477937
Intermediate Similarity	0.7	NPC246913
Intermediate Similarity	0.7	NPC25565
Remote Similarity	0.6963	NPC27581
Remote Similarity	0.6963	NPC142577
Remote Similarity	0.6947	NPC317254
Remote Similarity	0.6942	NPC475439
Remote Similarity	0.6942	NPC473501
Remote Similarity	0.6935	NPC164859
Remote Similarity	0.6923	NPC6913
Remote Similarity	0.6917	NPC314992
Remote Similarity	0.6913	NPC132771
Remote Similarity	0.6899	NPC329011
Remote Similarity	0.6892	NPC311658
Remote Similarity	0.6849	NPC91953
Remote Similarity	0.6842	NPC311737
Remote Similarity	0.6842	NPC254088
Remote Similarity	0.6842	NPC38458
Remote Similarity	0.6838	NPC325441
Remote Similarity	0.6835	NPC476353
Remote Similarity	0.6828	NPC153007
Remote Similarity	0.6818	NPC197470
Remote Similarity	0.6815	NPC478016
Remote Similarity	0.6815	NPC478014
Remote Similarity	0.6815	NPC478015
Remote Similarity	0.6806	NPC127741
Remote Similarity	0.6803	NPC311242
Remote Similarity	0.68	NPC254798
Remote Similarity	0.6781	NPC197921
Remote Similarity	0.6779	NPC128237
Remote Similarity	0.6779	NPC83790
Remote Similarity	0.6777	NPC161972
Remote Similarity	0.6777	NPC303045
Remote Similarity	0.6774	NPC328793
Remote Similarity	0.6767	NPC2265
Remote Similarity	0.6767	NPC82963
Remote Similarity	0.6765	NPC71684
Remote Similarity	0.6742	NPC118202
Remote Similarity	0.6741	NPC283760
Remote Similarity	0.6735	NPC469360
Remote Similarity	0.6715	NPC109151
Remote Similarity	0.6667	NPC153690
Remote Similarity	0.6667	NPC474544
Remote Similarity	0.6667	NPC16188
Remote Similarity	0.6667	NPC1986
Remote Similarity	0.6667	NPC469666
Remote Similarity	0.6644	NPC473922
Remote Similarity	0.6644	NPC106183
Remote Similarity	0.6617	NPC33742
Remote Similarity	0.6614	NPC88267
Remote Similarity	0.6614	NPC224610
Remote Similarity	0.6614	NPC194390
Remote Similarity	0.6614	NPC113326
Remote Similarity	0.6603	NPC207675
Remote Similarity	0.6603	NPC212699
Remote Similarity	0.66	NPC81026
Remote Similarity	0.6599	NPC322526
Remote Similarity	0.6597	NPC328070
Remote Similarity	0.6597	NPC470392
Remote Similarity	0.6565	NPC474149
Remote Similarity	0.6556	NPC475578
Remote Similarity	0.6554	NPC476989
Remote Similarity	0.6549	NPC311753
Remote Similarity	0.6549	NPC477839
Remote Similarity	0.6549	NPC473322
Remote Similarity	0.6541	NPC35850
Remote Similarity	0.6541	NPC276949
Remote Similarity	0.6538	NPC24101
Remote Similarity	0.6538	NPC96224
Remote Similarity	0.6535	NPC471317
Remote Similarity	0.6533	NPC266741
Remote Similarity	0.6532	NPC293628
Remote Similarity	0.6532	NPC122493
Remote Similarity	0.6532	NPC324569
Remote Similarity	0.6532	NPC10781
Remote Similarity	0.6531	NPC132636
Remote Similarity	0.6531	NPC473052
Remote Similarity	0.6531	NPC473055
Remote Similarity	0.6529	NPC226438
Remote Similarity	0.6528	NPC246079
Remote Similarity	0.6519	NPC475544
Remote Similarity	0.6519	NPC188867
Remote Similarity	0.6519	NPC106551
Remote Similarity	0.6519	NPC469243
Remote Similarity	0.6519	NPC239357
Remote Similarity	0.6519	NPC281686
Remote Similarity	0.6513	NPC105717
Remote Similarity	0.6512	NPC45033
Remote Similarity	0.65	NPC473938
Remote Similarity	0.6497	NPC56635
Remote Similarity	0.6497	NPC93343
Remote Similarity	0.6496	NPC43275
Remote Similarity	0.6494	NPC233702
Remote Similarity	0.6489	NPC292758
Remote Similarity	0.6489	NPC65855
Remote Similarity	0.6489	NPC258056
Remote Similarity	0.6486	NPC471201
Remote Similarity	0.6486	NPC48202
Remote Similarity	0.6483	NPC313663
Remote Similarity	0.6483	NPC471953
Remote Similarity	0.648	NPC322598
Remote Similarity	0.6462	NPC142297
Remote Similarity	0.6458	NPC255447
Remote Similarity	0.6454	NPC472414
Remote Similarity	0.6452	NPC202198
Remote Similarity	0.6447	NPC328824
Remote Similarity	0.6444	NPC235421
Remote Similarity	0.6438	NPC132847
Remote Similarity	0.6434	NPC67043
Remote Similarity	0.6434	NPC111428
Remote Similarity	0.6429	NPC6975
Remote Similarity	0.6429	NPC472415
Remote Similarity	0.6424	NPC316008
Remote Similarity	0.6424	NPC313867
Remote Similarity	0.6423	NPC220698
Remote Similarity	0.6418	NPC309808
Remote Similarity	0.6414	NPC257390
Remote Similarity	0.641	NPC146703
Remote Similarity	0.641	NPC39431
Remote Similarity	0.641	NPC275839
Remote Similarity	0.6408	NPC65310
Remote Similarity	0.6406	NPC202613
Remote Similarity	0.6403	NPC324702
Remote Similarity	0.6403	NPC56634
Remote Similarity	0.6403	NPC86966
Remote Similarity	0.6403	NPC473051
Remote Similarity	0.6403	NPC273830
Remote Similarity	0.6403	NPC473050
Remote Similarity	0.64	NPC161069
Remote Similarity	0.6398	NPC63931
Remote Similarity	0.6398	NPC223207
Remote Similarity	0.6398	NPC189116
Remote Similarity	0.6389	NPC300315
Remote Similarity	0.6387	NPC203076
Remote Similarity	0.6385	NPC231705
Remote Similarity	0.6383	NPC285394
Remote Similarity	0.6382	NPC314358
Remote Similarity	0.6378	NPC228400
Remote Similarity	0.6378	NPC214200
Remote Similarity	0.6377	NPC239697
Remote Similarity	0.6371	NPC58674
Remote Similarity	0.637	NPC3202
Remote Similarity	0.6369	NPC473580
Remote Similarity	0.6364	NPC13470
Remote Similarity	0.6364	NPC476757
Remote Similarity	0.6358	NPC315283
Remote Similarity	0.6358	NPC290755
Remote Similarity	0.6358	NPC314388
Remote Similarity	0.6358	NPC304074
Remote Similarity	0.6358	NPC61004

Drug Structure

NPD6624 OpenBabel08211710072D 40 41 0 0 1 0 0 0 0 0999 V2000 5.1962 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9282 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -3.0000 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 -2.5000 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 2.5981 -2.5000 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 0.8660 -1.5000 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 6.0622 -1.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8660 3.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5981 -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 1.7321 -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 5.1962 -1.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7321 3.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4641 -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 5.1962 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 4.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 0.5000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 1.5000 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 -4.3301 3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 2 6 1 0 0 0 0 5 15 1 0 0 0 0 6 16 1 0 0 0 0 7 9 2 0 0 0 0 7 11 1 0 0 0 0 8 10 2 0 0 0 0 8 12 1 0 0 0 0 9 13 1 0 0 0 0 10 14 1 0 0 0 0 11 17 2 0 0 0 0 12 18 2 0 0 0 0 13 19 2 0 0 0 0 14 20 2 0 0 0 0 15 3 1 1 0 0 0 15 21 1 0 0 0 0 16 4 1 6 0 0 0 16 22 1 0 0 0 0 17 19 1 0 0 0 0 17 23 1 0 0 0 0 18 20 1 0 0 0 0 18 24 1 0 0 0 0 19 35 1 0 0 0 0 20 36 1 0 0 0 0 21 25 1 6 0 0 0 21 27 1 0 0 0 0 22 26 1 6 0 0 0 22 28 1 0 0 0 0 23 27 2 3 0 0 0 23 29 1 0 0 0 0 24 28 2 3 0 0 0 24 30 1 0 0 0 0 25 31 2 0 0 0 0 25 32 1 0 0 0 0 26 33 2 0 0 0 0 26 34 1 0 0 0 0 29 37 1 0 0 0 0 30 38 1 0 0 0 0 32 39 1 0 0 0 0 34 40 1 0 0 0 0 35 36 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB015794
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	532.17
ALogP	0.0176
MLogP	3.22
XLogP	6.37
HDA	8
HBD	4
Rotatable Bonds	21
TPSA	190.38
RO5 Violation	2