NPASS drugs

Drug Information

Drug ID:	NPD7493
Drug Name:
Molecular Formula:	C30H41N3O10P2
Canonical SMILES:	OC(=N[C@H]1CCCCc2c1cc(C(=N)O)c(c2)OCC1CCCCC1)[C@@H](N=C(O)C)Cc1ccc(c(c1)P(=O)(O)O)P(=O)(O)O
Standard InCHI:	InChI=1S/C30H41N3O10P2/c1-18(34)32-25(13-20-11-12-27(44(37,38)39)28(14-20)45(40,41)42)30(36)33-24-10-6-5-9-21-15-26(23(29(31)35)16-22(21)24)43-17-19-7-3-2-4-8-19/h11-12,14-16,19,24-25H,2-10,13,17H2,1H3,(H2,31,35)(H,32,34)(H,33,36)(H2,37,38,39)(H2,40,41,42)/t24-,25-/m0/s1
Standard InCHIKey:	SPSGYTWOIGAABK-DQEYMECFSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD7493

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	189
0.1-0.2	1149
0.2-0.3	3978
0.3-0.4	8803
0.4-0.5	3619
0.5-0.6	10441
0.6-0.7	2627
0.7-0.8	84
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	0.7778	NPC195766
Intermediate Similarity	0.7778	NPC206736
Intermediate Similarity	0.7633	NPC276665
Intermediate Similarity	0.7633	NPC265473
Intermediate Similarity	0.7572	NPC79328
Intermediate Similarity	0.754	NPC476565
Intermediate Similarity	0.7514	NPC195392
Intermediate Similarity	0.7487	NPC223236
Intermediate Similarity	0.7487	NPC259350
Intermediate Similarity	0.7458	NPC209377
Intermediate Similarity	0.7442	NPC18614
Intermediate Similarity	0.7429	NPC329837
Intermediate Similarity	0.7429	NPC221864
Intermediate Similarity	0.7416	NPC90984
Intermediate Similarity	0.7416	NPC193853
Intermediate Similarity	0.7416	NPC223077
Intermediate Similarity	0.7416	NPC68328
Intermediate Similarity	0.7416	NPC56887
Intermediate Similarity	0.7414	NPC29647
Intermediate Similarity	0.7386	NPC235143
Intermediate Similarity	0.7386	NPC119649
Intermediate Similarity	0.7386	NPC271388
Intermediate Similarity	0.7386	NPC205255
Intermediate Similarity	0.7386	NPC230956
Intermediate Similarity	0.7384	NPC52475
Intermediate Similarity	0.7348	NPC231371
Intermediate Similarity	0.7346	NPC471953
Intermediate Similarity	0.7345	NPC80759
Intermediate Similarity	0.7345	NPC79402
Intermediate Similarity	0.7341	NPC275027
Intermediate Similarity	0.733	NPC234318
Intermediate Similarity	0.7322	NPC283999
Intermediate Similarity	0.7294	NPC245974
Intermediate Similarity	0.7278	NPC247298
Intermediate Similarity	0.7257	NPC123323
Intermediate Similarity	0.7246	NPC212850
Intermediate Similarity	0.7246	NPC83289
Intermediate Similarity	0.7246	NPC189724
Intermediate Similarity	0.7243	NPC119068
Intermediate Similarity	0.7243	NPC40496
Intermediate Similarity	0.7235	NPC5462
Intermediate Similarity	0.7232	NPC7393
Intermediate Similarity	0.7215	NPC471314
Intermediate Similarity	0.7215	NPC471315
Intermediate Similarity	0.7211	NPC318805
Intermediate Similarity	0.7211	NPC41122
Intermediate Similarity	0.7204	NPC257269
Intermediate Similarity	0.7204	NPC230276
Intermediate Similarity	0.7184	NPC127402
Intermediate Similarity	0.7166	NPC476202
Intermediate Similarity	0.7143	NPC66573
Intermediate Similarity	0.7143	NPC477837
Intermediate Similarity	0.7143	NPC477838
Intermediate Similarity	0.7135	NPC85381
Intermediate Similarity	0.7134	NPC263835
Intermediate Similarity	0.7112	NPC195538
Intermediate Similarity	0.709	NPC249996
Intermediate Similarity	0.707	NPC43275
Intermediate Similarity	0.7068	NPC206900
Intermediate Similarity	0.7062	NPC107602
Intermediate Similarity	0.7049	NPC204908
Intermediate Similarity	0.7049	NPC83198
Intermediate Similarity	0.7048	NPC469610
Intermediate Similarity	0.7039	NPC22014
Intermediate Similarity	0.7039	NPC216816
Intermediate Similarity	0.7033	NPC476573
Intermediate Similarity	0.7033	NPC81247
Intermediate Similarity	0.7033	NPC35627
Intermediate Similarity	0.703	NPC8899
Intermediate Similarity	0.7025	NPC160120
Intermediate Similarity	0.7025	NPC471308
Intermediate Similarity	0.7025	NPC289330
Intermediate Similarity	0.7025	NPC17388
Intermediate Similarity	0.7025	NPC53596
Intermediate Similarity	0.7017	NPC233650
Intermediate Similarity	0.7006	NPC212699
Intermediate Similarity	0.7006	NPC207675
Intermediate Similarity	0.7	NPC16357
Intermediate Similarity	0.7	NPC95426
Intermediate Similarity	0.7	NPC302245
Intermediate Similarity	0.7	NPC27410
Intermediate Similarity	0.7	NPC470925
Intermediate Similarity	0.7	NPC166014
Intermediate Similarity	0.7	NPC188997
Remote Similarity	0.6988	NPC469611
Remote Similarity	0.6984	NPC30779
Remote Similarity	0.6978	NPC134858
Remote Similarity	0.6978	NPC470936
Remote Similarity	0.6975	NPC29477
Remote Similarity	0.6975	NPC76119
Remote Similarity	0.6975	NPC4286
Remote Similarity	0.6973	NPC475215
Remote Similarity	0.6973	NPC108434
Remote Similarity	0.6971	NPC207824
Remote Similarity	0.6971	NPC60538
Remote Similarity	0.6968	NPC474507
Remote Similarity	0.6963	NPC139783
Remote Similarity	0.6963	NPC65312
Remote Similarity	0.6961	NPC179250
Remote Similarity	0.6961	NPC50380
Remote Similarity	0.6959	NPC478092
Remote Similarity	0.6959	NPC30182
Remote Similarity	0.6959	NPC478091
Remote Similarity	0.6959	NPC256124
Remote Similarity	0.6959	NPC473589
Remote Similarity	0.6957	NPC261992
Remote Similarity	0.6954	NPC115144
Remote Similarity	0.6954	NPC277857
Remote Similarity	0.6954	NPC476151
Remote Similarity	0.6949	NPC26601
Remote Similarity	0.6946	NPC218530
Remote Similarity	0.694	NPC250846
Remote Similarity	0.694	NPC268503
Remote Similarity	0.694	NPC240841
Remote Similarity	0.694	NPC256012
Remote Similarity	0.694	NPC317272
Remote Similarity	0.694	NPC42549
Remote Similarity	0.6936	NPC185838
Remote Similarity	0.6936	NPC313414
Remote Similarity	0.6935	NPC190783
Remote Similarity	0.6935	NPC232386
Remote Similarity	0.6935	NPC192135
Remote Similarity	0.6935	NPC66341
Remote Similarity	0.6935	NPC152680
Remote Similarity	0.6935	NPC477020
Remote Similarity	0.6935	NPC474051
Remote Similarity	0.6933	NPC301713
Remote Similarity	0.6931	NPC286119
Remote Similarity	0.6928	NPC214869
Remote Similarity	0.6927	NPC22115
Remote Similarity	0.6927	NPC275680
Remote Similarity	0.6927	NPC283207
Remote Similarity	0.6927	NPC126519
Remote Similarity	0.6927	NPC170503
Remote Similarity	0.6927	NPC203784
Remote Similarity	0.6923	NPC1229
Remote Similarity	0.6923	NPC324144
Remote Similarity	0.6919	NPC477562
Remote Similarity	0.6919	NPC26240
Remote Similarity	0.6919	NPC69712
Remote Similarity	0.6915	NPC260118
Remote Similarity	0.6914	NPC147390
Remote Similarity	0.6914	NPC246587
Remote Similarity	0.6914	NPC95733
Remote Similarity	0.6914	NPC471032
Remote Similarity	0.6914	NPC476571
Remote Similarity	0.6914	NPC470935
Remote Similarity	0.6914	NPC135538
Remote Similarity	0.6914	NPC62101
Remote Similarity	0.6914	NPC24233
Remote Similarity	0.6914	NPC428
Remote Similarity	0.691	NPC56635
Remote Similarity	0.691	NPC2295
Remote Similarity	0.691	NPC477564
Remote Similarity	0.6907	NPC478093
Remote Similarity	0.6905	NPC473107
Remote Similarity	0.6902	NPC12053
Remote Similarity	0.6902	NPC145832
Remote Similarity	0.6902	NPC150879
Remote Similarity	0.6902	NPC117188
Remote Similarity	0.6902	NPC306555
Remote Similarity	0.6902	NPC205421
Remote Similarity	0.6902	NPC474931
Remote Similarity	0.6902	NPC81218
Remote Similarity	0.6902	NPC158376
Remote Similarity	0.6902	NPC210140
Remote Similarity	0.6897	NPC132771
Remote Similarity	0.6895	NPC311973
Remote Similarity	0.6895	NPC251735
Remote Similarity	0.6895	NPC185639
Remote Similarity	0.6895	NPC223690
Remote Similarity	0.6895	NPC229373
Remote Similarity	0.6895	NPC181796
Remote Similarity	0.6895	NPC279228
Remote Similarity	0.6895	NPC104196
Remote Similarity	0.6895	NPC285931
Remote Similarity	0.6895	NPC42663
Remote Similarity	0.6895	NPC328155
Remote Similarity	0.6895	NPC271013
Remote Similarity	0.6895	NPC217748
Remote Similarity	0.6895	NPC8836
Remote Similarity	0.6895	NPC54654
Remote Similarity	0.6895	NPC258657
Remote Similarity	0.6895	NPC15414
Remote Similarity	0.6895	NPC7715
Remote Similarity	0.6895	NPC222661
Remote Similarity	0.6895	NPC290582
Remote Similarity	0.6895	NPC290005
Remote Similarity	0.6895	NPC49075
Remote Similarity	0.6895	NPC239824
Remote Similarity	0.6895	NPC90998
Remote Similarity	0.6895	NPC182052
Remote Similarity	0.6893	NPC476568
Remote Similarity	0.6893	NPC76213
Remote Similarity	0.6893	NPC277669
Remote Similarity	0.6893	NPC326316
Remote Similarity	0.6893	NPC81733
Remote Similarity	0.6891	NPC175890
Remote Similarity	0.6891	NPC48490
Remote Similarity	0.6891	NPC11296

Drug Structure

NPD7493 OpenBabel08211712022D 53 56 0 0 1 0 0 0 0 0999 V2000 -0.0000 7.8596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1195 2.8337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8397 3.5019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1807 3.1233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1708 1.9371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1993 1.7906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6210 4.4598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9620 4.0811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6620 2.7879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4791 2.4589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8508 3.4386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8508 2.4561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 4.9123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8508 3.4386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0232 4.3707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1456 4.9499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4636 5.7072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 6.8772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6822 4.7493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 3.9298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3030 3.7024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3642 3.9920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8658 5.6181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5525 3.4386 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8508 5.4035 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.8046 5.3285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.9649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8508 2.4561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6472 6.5759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7017 4.9123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3674 7.2442 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8508 6.3860 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7017 3.9298 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8508 6.3860 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7084 6.8655 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5525 5.4035 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9825 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.9825 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9825 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1929 2.8157 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5525 1.4737 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2104 1.1141 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5248 5.9968 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.0000 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 1.7017 1.9649 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -5.3062 6.9546 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7017 6.8772 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4898 7.8233 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5525 6.3860 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4737 0.8508 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8508 -1.4737 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1753 2.8157 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4033 1.9649 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 5 6 1 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 7 19 1 0 0 0 0 8 19 1 0 0 0 0 9 21 1 0 0 0 0 10 24 1 0 0 0 0 11 12 2 0 0 0 0 11 20 1 0 0 0 0 12 27 1 0 0 0 0 13 20 1 0 0 0 0 14 20 2 0 0 0 0 14 28 1 0 0 0 0 15 21 2 0 0 0 0 15 26 1 0 0 0 0 16 22 2 0 0 0 0 16 23 1 0 0 0 0 17 19 1 0 0 0 0 17 43 1 0 0 0 0 18 32 2 3 0 0 0 18 34 1 0 0 0 0 21 22 1 0 0 0 0 22 24 1 0 0 0 0 23 26 2 0 0 0 0 23 29 1 0 0 0 0 24 33 1 1 0 0 0 25 13 1 1 0 0 0 25 30 1 0 0 0 0 25 32 1 0 0 0 0 26 43 1 0 0 0 0 27 28 2 0 0 0 0 27 44 1 0 0 0 0 28 45 1 0 0 0 0 29 31 2 0 0 0 0 29 35 1 0 0 0 0 30 33 2 3 0 0 0 30 36 1 0 0 0 0 31 46 1 0 0 0 0 34 47 1 0 0 0 0 35 48 1 0 0 0 0 36 49 1 0 0 0 0 37 44 1 0 0 0 0 37 50 1 0 0 0 0 38 44 1 0 0 0 0 38 51 1 0 0 0 0 39 44 2 0 0 0 0 40 45 1 0 0 0 0 40 52 1 0 0 0 0 41 45 1 0 0 0 0 41 53 1 0 0 0 0 42 45 2 0 0 0 0 M END $$$$

External Identifiers

TTD	DNC000235
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	445561
ChEBI
CAS Number

Drug Properties

Molecular Weight	665.23
ALogP	-3.5671
MLogP	3.11
XLogP	3.179
HDA	12
HBD	8
Rotatable Bonds	19
TPSA	253.17
RO5 Violation	3