NPASS drugs

Drug Information

Drug ID:	NPD7080
Drug Name:
Molecular Formula:	C28H35N5O4
Canonical SMILES:	O=C(N1CCC2=NN(C(=O)[C@@]2(C1)Cc1ccccc1)C)[C@H](N=C(C(N)(C)C)O)COCc1ccccc1
Standard InCHI:	InChI=1S/C28H35N5O4/c1-27(2,29)25(35)30-22(18-37-17-21-12-8-5-9-13-21)24(34)33-15-14-23-28(19-33,26(36)32(3)31-23)16-20-10-6-4-7-11-20/h4-13,22H,14-19,29H2,1-3H3,(H,30,35)/t22-,28-/m1/s1
Standard InCHIKey:	KVLLHLWBPNCVNR-SKCUWOTOSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD7080

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	125
0.1-0.2	801
0.2-0.3	2749
0.3-0.4	9385
0.4-0.5	13900
0.5-0.6	3454
0.6-0.7	456
0.7-0.8	20
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	0.7375	NPC161069
Intermediate Similarity	0.7195	NPC138775
Intermediate Similarity	0.7176	NPC287757
Intermediate Similarity	0.7176	NPC319320
Intermediate Similarity	0.7115	NPC473322
Intermediate Similarity	0.7115	NPC469666
Intermediate Similarity	0.7115	NPC111428
Intermediate Similarity	0.7099	NPC263493
Intermediate Similarity	0.7099	NPC269398
Intermediate Similarity	0.7091	NPC145113
Intermediate Similarity	0.7073	NPC209509
Intermediate Similarity	0.7067	NPC470545
Intermediate Similarity	0.7066	NPC324081
Intermediate Similarity	0.7062	NPC306804
Intermediate Similarity	0.7022	NPC476227
Intermediate Similarity	0.702	NPC470546
Intermediate Similarity	0.7019	NPC127741
Intermediate Similarity	0.7012	NPC314388
Intermediate Similarity	0.7012	NPC315283
Intermediate Similarity	0.7	NPC470544
Remote Similarity	0.6994	NPC73655
Remote Similarity	0.6993	NPC71684
Remote Similarity	0.6982	NPC473341
Remote Similarity	0.6981	NPC246079
Remote Similarity	0.697	NPC313867
Remote Similarity	0.697	NPC316008
Remote Similarity	0.6966	NPC137627
Remote Similarity	0.6949	NPC40234
Remote Similarity	0.6932	NPC473502
Remote Similarity	0.6928	NPC314358
Remote Similarity	0.6923	NPC162104
Remote Similarity	0.6923	NPC101719
Remote Similarity	0.6923	NPC233702
Remote Similarity	0.6923	NPC4974
Remote Similarity	0.6918	NPC255447
Remote Similarity	0.6915	NPC314083
Remote Similarity	0.6914	NPC63931
Remote Similarity	0.6906	NPC194671
Remote Similarity	0.6906	NPC269750
Remote Similarity	0.6894	NPC248283
Remote Similarity	0.6889	NPC50016
Remote Similarity	0.6886	NPC225648
Remote Similarity	0.6886	NPC16188
Remote Similarity	0.6886	NPC135121
Remote Similarity	0.6886	NPC329761
Remote Similarity	0.6882	NPC122590
Remote Similarity	0.6875	NPC254700
Remote Similarity	0.6872	NPC273755
Remote Similarity	0.6867	NPC5620
Remote Similarity	0.6864	NPC473491
Remote Similarity	0.6859	NPC222466
Remote Similarity	0.6854	NPC475123
Remote Similarity	0.6854	NPC473693
Remote Similarity	0.6854	NPC475204
Remote Similarity	0.6854	NPC471568
Remote Similarity	0.6848	NPC139326
Remote Similarity	0.6848	NPC176226
Remote Similarity	0.6845	NPC61332
Remote Similarity	0.6845	NPC240130
Remote Similarity	0.6845	NPC105717
Remote Similarity	0.6836	NPC107938
Remote Similarity	0.6836	NPC294516
Remote Similarity	0.6833	NPC155506
Remote Similarity	0.6833	NPC159767
Remote Similarity	0.6833	NPC279871
Remote Similarity	0.6829	NPC163392
Remote Similarity	0.6829	NPC239762
Remote Similarity	0.6816	NPC89831
Remote Similarity	0.6811	NPC299806
Remote Similarity	0.681	NPC471265
Remote Similarity	0.681	NPC471264
Remote Similarity	0.6809	NPC477526
Remote Similarity	0.6795	NPC6975
Remote Similarity	0.6782	NPC244336
Remote Similarity	0.677	NPC257390
Remote Similarity	0.6768	NPC178662
Remote Similarity	0.6768	NPC92784
Remote Similarity	0.6768	NPC470884
Remote Similarity	0.6768	NPC98424
Remote Similarity	0.6768	NPC132636
Remote Similarity	0.6768	NPC476133
Remote Similarity	0.6766	NPC201244
Remote Similarity	0.6766	NPC477217
Remote Similarity	0.6761	NPC471053
Remote Similarity	0.6761	NPC471051
Remote Similarity	0.6761	NPC471052
Remote Similarity	0.676	NPC46009
Remote Similarity	0.676	NPC196091
Remote Similarity	0.6747	NPC197682
Remote Similarity	0.6743	NPC471527
Remote Similarity	0.6742	NPC328649
Remote Similarity	0.674	NPC158277
Remote Similarity	0.674	NPC326407
Remote Similarity	0.674	NPC317725
Remote Similarity	0.674	NPC318930
Remote Similarity	0.674	NPC26108
Remote Similarity	0.674	NPC317362
Remote Similarity	0.6738	NPC4910
Remote Similarity	0.6737	NPC328763
Remote Similarity	0.673	NPC319766
Remote Similarity	0.6727	NPC476259
Remote Similarity	0.6726	NPC262077
Remote Similarity	0.6723	NPC189116
Remote Similarity	0.6723	NPC472923
Remote Similarity	0.6722	NPC230611
Remote Similarity	0.6721	NPC475421
Remote Similarity	0.6721	NPC45037
Remote Similarity	0.671	NPC200964
Remote Similarity	0.6707	NPC476978
Remote Similarity	0.6706	NPC129666
Remote Similarity	0.6706	NPC283783
Remote Similarity	0.6706	NPC254798
Remote Similarity	0.6706	NPC2501
Remote Similarity	0.6705	NPC476268
Remote Similarity	0.6705	NPC241794
Remote Similarity	0.6704	NPC280022
Remote Similarity	0.6704	NPC186617
Remote Similarity	0.6687	NPC168113
Remote Similarity	0.6687	NPC474473
Remote Similarity	0.6686	NPC202198
Remote Similarity	0.6686	NPC286551
Remote Similarity	0.6686	NPC311658
Remote Similarity	0.6685	NPC248670
Remote Similarity	0.6684	NPC477550
Remote Similarity	0.6684	NPC276120
Remote Similarity	0.6684	NPC477552
Remote Similarity	0.6667	NPC202521
Remote Similarity	0.6649	NPC329731
Remote Similarity	0.6648	NPC475544
Remote Similarity	0.6648	NPC469243
Remote Similarity	0.6648	NPC164608
Remote Similarity	0.6648	NPC471165
Remote Similarity	0.6648	NPC473354
Remote Similarity	0.6648	NPC136797
Remote Similarity	0.6648	NPC473402
Remote Similarity	0.6648	NPC209463
Remote Similarity	0.6647	NPC240848
Remote Similarity	0.6647	NPC9373
Remote Similarity	0.6646	NPC285394
Remote Similarity	0.6646	NPC200589
Remote Similarity	0.6645	NPC33742
Remote Similarity	0.6631	NPC315542
Remote Similarity	0.6629	NPC297145
Remote Similarity	0.6629	NPC223207
Remote Similarity	0.6629	NPC197743
Remote Similarity	0.6627	NPC314114
Remote Similarity	0.6627	NPC46098
Remote Similarity	0.6627	NPC307357
Remote Similarity	0.6627	NPC268841
Remote Similarity	0.6627	NPC81026
Remote Similarity	0.6626	NPC287401
Remote Similarity	0.6625	NPC210950
Remote Similarity	0.6625	NPC199738
Remote Similarity	0.6615	NPC477551
Remote Similarity	0.6613	NPC470903
Remote Similarity	0.6613	NPC167763
Remote Similarity	0.6613	NPC470112
Remote Similarity	0.6609	NPC244509
Remote Similarity	0.6609	NPC123011
Remote Similarity	0.6609	NPC256689
Remote Similarity	0.6607	NPC52748
Remote Similarity	0.6605	NPC130309
Remote Similarity	0.6603	NPC476990
Remote Similarity	0.6598	NPC323662
Remote Similarity	0.6593	NPC475532
Remote Similarity	0.6592	NPC304074
Remote Similarity	0.6592	NPC290755
Remote Similarity	0.6592	NPC471771
Remote Similarity	0.6587	NPC469427
Remote Similarity	0.6587	NPC469426
Remote Similarity	0.6587	NPC476989
Remote Similarity	0.6579	NPC35850
Remote Similarity	0.6579	NPC283207
Remote Similarity	0.6579	NPC276949
Remote Similarity	0.6578	NPC471048
Remote Similarity	0.6578	NPC471050
Remote Similarity	0.6578	NPC471049
Remote Similarity	0.6578	NPC294951
Remote Similarity	0.657	NPC7817
Remote Similarity	0.657	NPC475168
Remote Similarity	0.6568	NPC266741
Remote Similarity	0.6568	NPC315266
Remote Similarity	0.6566	NPC281104
Remote Similarity	0.6562	NPC302715
Remote Similarity	0.6561	NPC94862
Remote Similarity	0.6557	NPC17698
Remote Similarity	0.6557	NPC477462
Remote Similarity	0.6557	NPC165285
Remote Similarity	0.6552	NPC39431
Remote Similarity	0.655	NPC471821
Remote Similarity	0.655	NPC471820
Remote Similarity	0.6543	NPC138083
Remote Similarity	0.6541	NPC119652
Remote Similarity	0.6541	NPC97526
Remote Similarity	0.6534	NPC324850
Remote Similarity	0.6534	NPC93343
Remote Similarity	0.6528	NPC184933
Remote Similarity	0.6528	NPC59827
Remote Similarity	0.6519	NPC252878
Remote Similarity	0.6519	NPC160493

Drug Structure

NPD7080 OpenBabel08211711362D 40 43 0 0 1 0 0 0 0 0999 V2000 5.2469 2.8009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7583 1.9545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9773 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3963 -4.5439 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9673 0.4886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7938 -3.6512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5756 -4.6461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1210 0.9773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9673 -0.4886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2194 -2.8605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1500 -3.8555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2746 0.4886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1210 -0.9773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3502 0.9773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1966 0.4886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9014 -1.3814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4283 -0.9773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7356 -0.9773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3502 -0.9773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7525 -2.9627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2746 -0.4886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8892 -0.4886 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5039 0.4886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0429 -0.9773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7356 0.9773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5744 -0.7906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7356 1.9545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5039 -0.4886 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.5819 2.4432 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8892 0.4886 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5744 0.7906 0.0000 N 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 3.1966 -0.4886 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0429 -1.9545 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5819 0.4886 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2724 -1.7201 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5819 -0.4886 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4283 1.9545 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5819 3.4205 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4283 0.9773 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 27 1 0 0 0 0 2 27 1 0 0 0 0 3 32 1 0 0 0 0 4 6 2 0 0 0 0 4 7 1 0 0 0 0 5 8 2 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 7 11 2 0 0 0 0 8 12 1 0 0 0 0 9 13 2 0 0 0 0 10 20 2 0 0 0 0 11 20 1 0 0 0 0 12 21 2 0 0 0 0 13 21 1 0 0 0 0 14 15 1 0 0 0 0 14 23 1 0 0 0 0 15 33 1 0 0 0 0 16 20 1 0 0 0 0 17 21 1 0 0 0 0 17 37 1 0 0 0 0 18 37 1 0 0 0 0 19 28 1 0 0 0 0 19 33 1 0 0 0 0 22 18 1 6 0 0 0 22 24 1 0 0 0 0 22 30 1 0 0 0 0 23 28 1 0 0 0 0 23 31 2 0 0 0 0 24 33 1 0 0 0 0 24 34 2 0 0 0 0 25 27 1 0 0 0 0 25 30 2 3 0 0 0 25 35 1 0 0 0 0 26 28 1 0 0 0 0 26 32 1 0 0 0 0 26 36 2 0 0 0 0 27 29 1 0 0 0 0 28 16 1 6 0 0 0 29 38 1 0 0 0 0 29 39 1 0 0 0 0 31 32 1 0 0 0 0 35 40 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNCL001590
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	216208
ChEBI
CAS Number

Drug Properties

Molecular Weight	505.27
ALogP	-1.6539
MLogP	3.55
XLogP	4.863
HDA	9
HBD	2
Rotatable Bonds	15
TPSA	120.82
RO5 Violation	0