NPASS drugs

Drug Information

Drug ID:	NPD11
Drug Name:	Calcium Pangamate
Molecular Formula:	2C10H19NO8.Ca
Canonical SMILES:	O[C@@H]([C@H]([C@@H]([C@H](C(=O)[O-])O)O)O)COC(=O)CN(C)C.O[C@@H]([C@H]([C@@H]([C@H](C(=O)[O-])O)O)O)COC(=O)CN(C)C.[Ca+2]
Standard InCHI:	InChI=1S/2C10H19NO8.Ca/c21-11(2)3-6(13)19-4-5(12)7(14)8(15)9(16)10(17)18;/h25,7-9,12,14-16H,3-4H2,1-2H3,(H,17,18);/q;;+2/p-2/t2*5-,7-,8+,9-;/m11./s1
Standard InCHIKey:	JWLAOERSRUNGEF-JQVJEGKNSA-L
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD11

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	216
0.1-0.2	3448
0.2-0.3	13762
0.3-0.4	9049
0.4-0.5	3806
0.5-0.6	556
0.6-0.7	49
0.7-0.8	4
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	0.7237	NPC32148
Intermediate Similarity	0.7183	NPC293692
Intermediate Similarity	0.7183	NPC220922
Intermediate Similarity	0.7101	NPC196612
Remote Similarity	0.6957	NPC277878
Remote Similarity	0.6711	NPC317651
Remote Similarity	0.6711	NPC258690
Remote Similarity	0.6543	NPC169976
Remote Similarity	0.6543	NPC33267
Remote Similarity	0.6543	NPC114640
Remote Similarity	0.6543	NPC324165
Remote Similarity	0.6543	NPC126366
Remote Similarity	0.6543	NPC170963
Remote Similarity	0.6533	NPC323945
Remote Similarity	0.6465	NPC227622
Remote Similarity	0.6447	NPC320296
Remote Similarity	0.6413	NPC292345
Remote Similarity	0.64	NPC179624
Remote Similarity	0.6373	NPC137453
Remote Similarity	0.6329	NPC322319
Remote Similarity	0.6329	NPC326651
Remote Similarity	0.6329	NPC325117
Remote Similarity	0.6292	NPC47135
Remote Similarity	0.6282	NPC268243
Remote Similarity	0.6207	NPC473984
Remote Similarity	0.6203	NPC472609
Remote Similarity	0.6184	NPC320032
Remote Similarity	0.6143	NPC247546
Remote Similarity	0.6143	NPC172086
Remote Similarity	0.6133	NPC198377
Remote Similarity	0.6129	NPC52533
Remote Similarity	0.6125	NPC12040
Remote Similarity	0.6125	NPC76881
Remote Similarity	0.6104	NPC17935
Remote Similarity	0.6098	NPC474298
Remote Similarity	0.6098	NPC474299
Remote Similarity	0.6098	NPC473985
Remote Similarity	0.6098	NPC28348
Remote Similarity	0.6098	NPC475808
Remote Similarity	0.6098	NPC320663
Remote Similarity	0.6098	NPC224700
Remote Similarity	0.6092	NPC474003
Remote Similarity	0.6087	NPC83839
Remote Similarity	0.6076	NPC325773
Remote Similarity	0.6071	NPC54460
Remote Similarity	0.6067	NPC219340
Remote Similarity	0.6056	NPC46254
Remote Similarity	0.6027	NPC35816
Remote Similarity	0.6027	NPC325180
Remote Similarity	0.6024	NPC477642
Remote Similarity	0.6022	NPC477728
Remote Similarity	0.6	NPC68743
Remote Similarity	0.6	NPC60830
Remote Similarity	0.5976	NPC206601
Remote Similarity	0.5974	NPC322855
Remote Similarity	0.596	NPC160066
Remote Similarity	0.5955	NPC474702
Remote Similarity	0.593	NPC125164
Remote Similarity	0.5909	NPC473741
Remote Similarity	0.5909	NPC477145
Remote Similarity	0.5904	NPC250619
Remote Similarity	0.5904	NPC97736
Remote Similarity	0.5904	NPC50228
Remote Similarity	0.5882	NPC477641
Remote Similarity	0.5882	NPC320865
Remote Similarity	0.5882	NPC42320
Remote Similarity	0.5882	NPC188453
Remote Similarity	0.5882	NPC477643
Remote Similarity	0.5875	NPC88898
Remote Similarity	0.5875	NPC106216
Remote Similarity	0.5875	NPC145658
Remote Similarity	0.587	NPC320936
Remote Similarity	0.5867	NPC469937
Remote Similarity	0.5867	NPC53463
Remote Similarity	0.5867	NPC23155
Remote Similarity	0.5867	NPC6883
Remote Similarity	0.5867	NPC320588
Remote Similarity	0.5843	NPC150557
Remote Similarity	0.5833	NPC211428
Remote Similarity	0.5833	NPC285003
Remote Similarity	0.5833	NPC241265
Remote Similarity	0.5806	NPC192025
Remote Similarity	0.5806	NPC125253
Remote Similarity	0.5806	NPC253975
Remote Similarity	0.5804	NPC106791
Remote Similarity	0.5804	NPC201889
Remote Similarity	0.5795	NPC472594
Remote Similarity	0.5795	NPC330017
Remote Similarity	0.5783	NPC469925
Remote Similarity	0.5773	NPC476019
Remote Similarity	0.5773	NPC65359
Remote Similarity	0.5753	NPC198398
Remote Similarity	0.5753	NPC27359
Remote Similarity	0.5753	NPC295832
Remote Similarity	0.5747	NPC472595
Remote Similarity	0.5733	NPC19676
Remote Similarity	0.5733	NPC323401
Remote Similarity	0.5733	NPC65985
Remote Similarity	0.573	NPC233108
Remote Similarity	0.5714	NPC242655
Remote Similarity	0.5714	NPC270005
Remote Similarity	0.5714	NPC208537
Remote Similarity	0.5714	NPC471420
Remote Similarity	0.5714	NPC293551
Remote Similarity	0.5714	NPC38891
Remote Similarity	0.5714	NPC3547
Remote Similarity	0.5699	NPC95478
Remote Similarity	0.5699	NPC155670
Remote Similarity	0.5699	NPC196102
Remote Similarity	0.5699	NPC178758
Remote Similarity	0.5699	NPC145748
Remote Similarity	0.5698	NPC185419
Remote Similarity	0.5698	NPC184550
Remote Similarity	0.5698	NPC96322
Remote Similarity	0.5696	NPC68974
Remote Similarity	0.5688	NPC316984
Remote Similarity	0.5688	NPC30911
Remote Similarity	0.5682	NPC228411
Remote Similarity	0.5682	NPC473948
Remote Similarity	0.5667	NPC475616
Remote Similarity	0.5667	NPC470014
Remote Similarity	0.5652	NPC246005
Remote Similarity	0.5647	NPC476285
Remote Similarity	0.5647	NPC476291
Remote Similarity	0.5641	NPC112224
Remote Similarity	0.5641	NPC327895
Remote Similarity	0.5641	NPC43169
Remote Similarity	0.5641	NPC61567
Remote Similarity	0.5641	NPC93861
Remote Similarity	0.5638	NPC227051
Remote Similarity	0.5636	NPC1111
Remote Similarity	0.5636	NPC275100
Remote Similarity	0.5636	NPC261750
Remote Similarity	0.5632	NPC291228
Remote Similarity	0.5632	NPC206823
Remote Similarity	0.5632	NPC225748
Remote Similarity	0.5632	NPC39266
Remote Similarity	0.5632	NPC169085
Remote Similarity	0.5632	NPC163812
Remote Similarity	0.5632	NPC263281
Remote Similarity	0.5632	NPC178919
Remote Similarity	0.5632	NPC9763
Remote Similarity	0.5632	NPC308096
Remote Similarity	0.561	NPC160661

Drug Structure

NPD11 OpenBabel08201723022D 47 44 0 0 1 0 0 0 0 0999 V2000 7.4282 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2942 -5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5622 -5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8301 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 -4.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.6962 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 -3.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.0981 -2.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2321 -2.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4282 -5.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 -5.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8301 -5.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 -3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -2.0000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 5.6962 -4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.1603 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2942 -5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0263 -5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7583 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6244 -4.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.8923 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4904 -3.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 14.4904 -2.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 15.3564 -2.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 16.2224 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1603 -5.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.6244 -5.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.7583 -5.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.3564 -4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.6244 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.3564 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.2224 -3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.0885 -2.0000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 11.8923 -4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6155 -0.8768 0.0000 Ca 0 2 0 0 0 15 0 0 0 0 0 0 3.0981 -5.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -5.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8301 -2.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 -0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.4904 -5.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.3564 -5.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7583 -2.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.4904 -0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 2 11 1 0 0 0 0 3 6 1 0 0 0 0 3 11 1 0 0 0 0 4 19 1 0 0 0 0 5 4 1 1 0 0 0 5 7 1 0 0 0 0 5 12 1 0 0 0 0 6 13 2 0 0 0 0 6 19 1 0 0 0 0 7 8 1 0 0 0 0 7 14 1 1 0 0 0 8 9 1 0 0 0 0 8 15 1 1 0 0 0 9 10 1 6 0 0 0 9 16 1 0 0 0 0 10 17 2 0 0 0 0 10 18 1 0 0 0 0 12 40 1 0 0 0 0 14 41 1 0 0 0 0 15 42 1 0 0 0 0 16 43 1 0 0 0 0 20 30 1 0 0 0 0 21 30 1 0 0 0 0 22 25 1 0 0 0 0 22 30 1 0 0 0 0 23 38 1 0 0 0 0 24 23 1 6 0 0 0 24 26 1 0 0 0 0 24 31 1 0 0 0 0 25 32 2 0 0 0 0 25 38 1 0 0 0 0 26 27 1 0 0 0 0 26 33 1 6 0 0 0 27 28 1 0 0 0 0 27 34 1 6 0 0 0 28 29 1 1 0 0 0 28 35 1 0 0 0 0 29 36 2 0 0 0 0 29 37 1 0 0 0 0 31 44 1 0 0 0 0 33 45 1 0 0 0 0 34 46 1 0 0 0 0 35 47 1 0 0 0 0 M CHG 3 18 -1 37 -1 39 2 M END $$$$

External Identifiers

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

Drug Properties

Molecular Weight	280.10
ALogP	-3.1306
MLogP	1.57
XLogP	-3.955
HDA	9
HBD	4
Rotatable Bonds	16
TPSA	150.59
RO5 Violation	0