NPASS drugs

Drug Information

Drug ID:	NPD6312
Drug Name:	JTE-607
Molecular Formula:	C25H31Cl2N3O5
Canonical SMILES:	CCOC(=O)[C@@H](N=C(c1cc(Cl)c(c(c1O)Cl)OCCN1CCN(CC1)C)O)Cc1ccccc1
Standard InCHI:	InChI=1S/C25H31Cl2N3O5/c1-3-34-25(33)20(15-17-7-5-4-6-8-17)28-24(32)18-16-19(26)23(21(27)22(18)31)35-14-13-30-11-9-29(2)10-12-30/h4-8,16,20,31H,3,9-15H2,1-2H3,(H,28,32)/t20-/m0/s1
Standard InCHIKey:	IPSSXIMJJXSJQB-FQEVSTJZSA-N
Max Developmental Stage:	Discontinued
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD6312

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	182
0.1-0.2	1112
0.2-0.3	4520
0.3-0.4	8782
0.4-0.5	4660
0.5-0.6	9840
0.6-0.7	1772
0.7-0.8	22
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	0.7772	NPC49315
Intermediate Similarity	0.7579	NPC86678
Intermediate Similarity	0.7568	NPC269383
Intermediate Similarity	0.7568	NPC151030
Intermediate Similarity	0.7382	NPC271958
Intermediate Similarity	0.7382	NPC263507
Intermediate Similarity	0.7382	NPC134413
Intermediate Similarity	0.7382	NPC45112
Intermediate Similarity	0.732	NPC474498
Intermediate Similarity	0.7286	NPC322424
Intermediate Similarity	0.725	NPC475702
Intermediate Similarity	0.7211	NPC68850
Intermediate Similarity	0.7173	NPC227778
Intermediate Similarity	0.7164	NPC473371
Intermediate Similarity	0.7114	NPC264938
Intermediate Similarity	0.7081	NPC56635
Intermediate Similarity	0.7071	NPC232872
Intermediate Similarity	0.7067	NPC194699
Intermediate Similarity	0.7067	NPC219350
Intermediate Similarity	0.703	NPC471563
Intermediate Similarity	0.7011	NPC470392
Intermediate Similarity	0.7	NPC29531
Remote Similarity	0.694	NPC319774
Remote Similarity	0.6934	NPC469442
Remote Similarity	0.6934	NPC277306
Remote Similarity	0.6926	NPC314743
Remote Similarity	0.6919	NPC45072
Remote Similarity	0.6906	NPC182475
Remote Similarity	0.6904	NPC329816
Remote Similarity	0.6897	NPC328763
Remote Similarity	0.6884	NPC315542
Remote Similarity	0.6869	NPC25539
Remote Similarity	0.6856	NPC474881
Remote Similarity	0.6854	NPC326333
Remote Similarity	0.6832	NPC469437
Remote Similarity	0.6831	NPC9373
Remote Similarity	0.6818	NPC309692
Remote Similarity	0.68	NPC28160
Remote Similarity	0.6791	NPC326027
Remote Similarity	0.6784	NPC213529
Remote Similarity	0.678	NPC76453
Remote Similarity	0.6779	NPC469443
Remote Similarity	0.6769	NPC306804
Remote Similarity	0.6765	NPC474499
Remote Similarity	0.6763	NPC323662
Remote Similarity	0.6753	NPC474858
Remote Similarity	0.674	NPC86087
Remote Similarity	0.6739	NPC313414
Remote Similarity	0.6739	NPC200207
Remote Similarity	0.6736	NPC294516
Remote Similarity	0.6736	NPC107938
Remote Similarity	0.6735	NPC155506
Remote Similarity	0.6735	NPC159767
Remote Similarity	0.6735	NPC279871
Remote Similarity	0.6734	NPC470422
Remote Similarity	0.6732	NPC471804
Remote Similarity	0.6732	NPC471812
Remote Similarity	0.6717	NPC194671
Remote Similarity	0.6717	NPC269750
Remote Similarity	0.6716	NPC477526
Remote Similarity	0.6703	NPC132771
Remote Similarity	0.6701	NPC208280
Remote Similarity	0.6701	NPC472032
Remote Similarity	0.6699	NPC39409
Remote Similarity	0.6684	NPC137627
Remote Similarity	0.6684	NPC254700
Remote Similarity	0.6683	NPC50548
Remote Similarity	0.6667	NPC196091
Remote Similarity	0.6667	NPC471807
Remote Similarity	0.6667	NPC316461
Remote Similarity	0.6667	NPC45191
Remote Similarity	0.6667	NPC471806
Remote Similarity	0.6667	NPC48909
Remote Similarity	0.6667	NPC471810
Remote Similarity	0.665	NPC314025
Remote Similarity	0.665	NPC327005
Remote Similarity	0.665	NPC476227
Remote Similarity	0.665	NPC473402
Remote Similarity	0.6649	NPC473502
Remote Similarity	0.6648	NPC212850
Remote Similarity	0.6648	NPC189724
Remote Similarity	0.6648	NPC83289
Remote Similarity	0.6635	NPC144314
Remote Similarity	0.6634	NPC473407
Remote Similarity	0.6634	NPC473378
Remote Similarity	0.6633	NPC230611
Remote Similarity	0.6632	NPC472923
Remote Similarity	0.6618	NPC471805
Remote Similarity	0.6618	NPC471813
Remote Similarity	0.6618	NPC121100
Remote Similarity	0.6616	NPC129578
Remote Similarity	0.6613	NPC245974
Remote Similarity	0.6603	NPC83019
Remote Similarity	0.6601	NPC471801
Remote Similarity	0.66	NPC32064
Remote Similarity	0.66	NPC188618
Remote Similarity	0.6599	NPC273755
Remote Similarity	0.6597	NPC287757
Remote Similarity	0.6597	NPC319320
Remote Similarity	0.6595	NPC247298
Remote Similarity	0.6589	NPC220060
Remote Similarity	0.6587	NPC149962
Remote Similarity	0.6585	NPC174122
Remote Similarity	0.6585	NPC64140
Remote Similarity	0.6584	NPC473562
Remote Similarity	0.6583	NPC148480
Remote Similarity	0.6582	NPC40234
Remote Similarity	0.6576	NPC170812
Remote Similarity	0.6576	NPC310370
Remote Similarity	0.6576	NPC183642
Remote Similarity	0.6573	NPC30390
Remote Similarity	0.6571	NPC29477
Remote Similarity	0.657	NPC471803
Remote Similarity	0.6566	NPC164608
Remote Similarity	0.6565	NPC3921
Remote Similarity	0.6559	NPC17760
Remote Similarity	0.6558	NPC469444
Remote Similarity	0.6555	NPC204580
Remote Similarity	0.6552	NPC471802
Remote Similarity	0.6545	NPC212699
Remote Similarity	0.6545	NPC207675
Remote Similarity	0.6541	NPC81026
Remote Similarity	0.6538	NPC223616
Remote Similarity	0.6537	NPC234069
Remote Similarity	0.6536	NPC244866
Remote Similarity	0.6535	NPC314213
Remote Similarity	0.6535	NPC314656
Remote Similarity	0.6531	NPC298401
Remote Similarity	0.6524	NPC295696
Remote Similarity	0.6522	NPC71903
Remote Similarity	0.652	NPC276120
Remote Similarity	0.6514	NPC4974
Remote Similarity	0.6502	NPC294951
Remote Similarity	0.6502	NPC315913
Remote Similarity	0.65	NPC307289
Remote Similarity	0.65	NPC474902
Remote Similarity	0.65	NPC329992
Remote Similarity	0.6497	NPC296712
Remote Similarity	0.6497	NPC329717
Remote Similarity	0.6497	NPC473696
Remote Similarity	0.6493	NPC123859
Remote Similarity	0.6489	NPC324081
Remote Similarity	0.6486	NPC266741
Remote Similarity	0.6482	NPC474061
Remote Similarity	0.6482	NPC473354
Remote Similarity	0.648	NPC257390
Remote Similarity	0.6479	NPC311357
Remote Similarity	0.6473	NPC471809
Remote Similarity	0.6473	NPC470728
Remote Similarity	0.6473	NPC471811
Remote Similarity	0.6471	NPC138083
Remote Similarity	0.6468	NPC221792
Remote Similarity	0.6468	NPC470565
Remote Similarity	0.6468	NPC45037
Remote Similarity	0.6468	NPC469445
Remote Similarity	0.6468	NPC475421
Remote Similarity	0.6467	NPC469360
Remote Similarity	0.6465	NPC470081
Remote Similarity	0.6464	NPC2363
Remote Similarity	0.6462	NPC242728
Remote Similarity	0.6461	NPC325651
Remote Similarity	0.6457	NPC38761
Remote Similarity	0.6457	NPC76465
Remote Similarity	0.6457	NPC211218
Remote Similarity	0.6452	NPC76445
Remote Similarity	0.6452	NPC129853
Remote Similarity	0.6452	NPC6407
Remote Similarity	0.6452	NPC284550
Remote Similarity	0.6452	NPC178466
Remote Similarity	0.6452	NPC188243
Remote Similarity	0.6452	NPC63628
Remote Similarity	0.6452	NPC110228
Remote Similarity	0.645	NPC50016
Remote Similarity	0.6449	NPC313627
Remote Similarity	0.6445	NPC214901
Remote Similarity	0.6444	NPC471953
Remote Similarity	0.6441	NPC476353
Remote Similarity	0.644	NPC19238
Remote Similarity	0.644	NPC104236
Remote Similarity	0.644	NPC164205
Remote Similarity	0.644	NPC103116
Remote Similarity	0.6436	NPC474857
Remote Similarity	0.6436	NPC71739
Remote Similarity	0.6432	NPC99333
Remote Similarity	0.6432	NPC173352
Remote Similarity	0.6432	NPC58653
Remote Similarity	0.6432	NPC188947
Remote Similarity	0.6432	NPC280284
Remote Similarity	0.6429	NPC50380
Remote Similarity	0.6429	NPC179250
Remote Similarity	0.6425	NPC471808
Remote Similarity	0.6425	NPC246991
Remote Similarity	0.6425	NPC195675
Remote Similarity	0.6425	NPC471814
Remote Similarity	0.6422	NPC471050
Remote Similarity	0.6422	NPC471049
Remote Similarity	0.6422	NPC471048
Remote Similarity	0.6421	NPC142863
Remote Similarity	0.642	NPC235370
Remote Similarity	0.642	NPC95733

Drug Structure

NPD6312 OpenBabel08211709092D 37 39 0 0 1 0 0 0 0 0999 V2000 4.3301 4.5000 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 4.3301 3.5000 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 3.4641 -0.0000 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 2.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 2.0000 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 -4.3301 -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 -3.4641 -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 1.7321 2.0000 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 2.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.0000 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 1.7321 3.0000 0.0000 C 0 0 1 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 -0.8660 1.5000 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 0.0000 3.0000 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 1.7321 -0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 3.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 -2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 3.5000 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 -0.0000 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 1.5000 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 1 3 1 0 0 0 0 2 29 1 0 0 0 0 3 34 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 6 8 2 0 0 0 0 7 17 2 0 0 0 0 8 17 1 0 0 0 0 9 11 1 0 0 0 0 9 29 1 0 0 0 0 10 12 1 0 0 0 0 10 29 1 0 0 0 0 11 30 1 0 0 0 0 12 30 1 0 0 0 0 13 14 1 0 0 0 0 13 30 1 0 0 0 0 14 35 1 0 0 0 0 15 17 1 0 0 0 0 16 18 2 0 0 0 0 16 19 1 0 0 0 0 18 22 1 0 0 0 0 18 24 1 0 0 0 0 19 23 2 0 0 0 0 19 26 1 0 0 0 0 20 15 1 6 0 0 0 20 25 1 0 0 0 0 20 28 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 21 27 1 0 0 0 0 22 31 1 0 0 0 0 23 35 1 0 0 0 0 24 28 2 3 0 0 0 24 32 1 0 0 0 0 25 33 2 0 0 0 0 25 34 1 0 0 0 0 31 36 1 0 0 0 0 32 37 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB016199
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	523.16
ALogP	1.1578
MLogP	3.11
XLogP	4.63
HDA	6
HBD	2
Rotatable Bonds	17
TPSA	94.83
RO5 Violation	1