NPASS drugs

Drug Information

Drug ID:	NPD4827
Drug Name:
Molecular Formula:	C21H39N7O12
Canonical SMILES:	OC[C@H]1O[C@H](O[C@@H]2[C@@H](O[C@H]3[C@H](O)[C@@H](O)[C@@H]([C@H]([C@@H]3NC(=N)N)O)NC(=N)N)O[C@@H]([C@@]2(O)C=O)C)[C@@H]([C@H]([C@@H]1O)O)NC
Standard InCHI:	InChI=1S/C21H39N7O12/c1-5-21(36,4-30)16(40-17-9(26-2)13(34)10(31)6(3-29)38-17)18(37-5)39-15-8(28-20(24)25)11(32)7(27-19(22)23)12(33)14(15)35/h4-18,26,29,31-36H,3H2,1-2H3,(H4,22,23,27)(H4,24,25,28)/t5-,6-,7-,8+,9-,10-,11-,12+,13-,14-,15-,16-,17-,18-,21+/m1/s1
Standard InCHIKey:	UCSJYZPVAKXKNQ-APUVXCOVSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD4827

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	115
0.1-0.2	2683
0.2-0.3	16472
0.3-0.4	9619
0.4-0.5	1814
0.5-0.6	135
0.6-0.7	41
0.7-0.8	8
0.8-0.85	0
0.85-0.9	0
0.9-0.95	2
0.95-1	1

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
High Similarity	1.0	NPC94319
High Similarity	0.9018	NPC121479
High Similarity	0.9018	NPC57436
Intermediate Similarity	0.7845	NPC221148
Intermediate Similarity	0.7436	NPC56298
Intermediate Similarity	0.7436	NPC471628
Intermediate Similarity	0.7232	NPC214376
Intermediate Similarity	0.7143	NPC313552
Intermediate Similarity	0.7143	NPC315036
Intermediate Similarity	0.7105	NPC176381
Intermediate Similarity	0.7105	NPC195969
Remote Similarity	0.693	NPC314007
Remote Similarity	0.693	NPC123746
Remote Similarity	0.693	NPC43850
Remote Similarity	0.693	NPC314408
Remote Similarity	0.693	NPC477060
Remote Similarity	0.6923	NPC315334
Remote Similarity	0.6807	NPC330590
Remote Similarity	0.6786	NPC263058
Remote Similarity	0.6744	NPC241597
Remote Similarity	0.6696	NPC315969
Remote Similarity	0.6618	NPC68327
Remote Similarity	0.6496	NPC75839
Remote Similarity	0.6471	NPC139857
Remote Similarity	0.6439	NPC259586
Remote Similarity	0.6417	NPC328646
Remote Similarity	0.641	NPC306838
Remote Similarity	0.6391	NPC222481
Remote Similarity	0.6391	NPC470621
Remote Similarity	0.6378	NPC166242
Remote Similarity	0.6378	NPC92874
Remote Similarity	0.6378	NPC322449
Remote Similarity	0.6378	NPC189854
Remote Similarity	0.6378	NPC62845
Remote Similarity	0.635	NPC471262
Remote Similarity	0.6328	NPC10897
Remote Similarity	0.6328	NPC325900
Remote Similarity	0.6299	NPC314398
Remote Similarity	0.6299	NPC239705
Remote Similarity	0.6299	NPC314413
Remote Similarity	0.6228	NPC100204
Remote Similarity	0.6228	NPC83248
Remote Similarity	0.6214	NPC471263
Remote Similarity	0.6207	NPC165119
Remote Similarity	0.6096	NPC471256
Remote Similarity	0.6087	NPC70574
Remote Similarity	0.6087	NPC318258
Remote Similarity	0.6083	NPC470282
Remote Similarity	0.6029	NPC313813
Remote Similarity	0.6016	NPC270005
Remote Similarity	0.6016	NPC208537
Remote Similarity	0.6	NPC98750
Remote Similarity	0.5983	NPC271772
Remote Similarity	0.5983	NPC36927
Remote Similarity	0.5957	NPC471255
Remote Similarity	0.5909	NPC59589
Remote Similarity	0.5887	NPC20035
Remote Similarity	0.5862	NPC316807
Remote Similarity	0.5846	NPC227622
Remote Similarity	0.5845	NPC325750
Remote Similarity	0.5839	NPC316244
Remote Similarity	0.5833	NPC253975
Remote Similarity	0.5833	NPC125253
Remote Similarity	0.5833	NPC192025
Remote Similarity	0.5794	NPC470283
Remote Similarity	0.5789	NPC137453
Remote Similarity	0.5785	NPC83839
Remote Similarity	0.5776	NPC477398
Remote Similarity	0.5772	NPC470284
Remote Similarity	0.5769	NPC42320
Remote Similarity	0.5769	NPC188453
Remote Similarity	0.5763	NPC471420
Remote Similarity	0.5705	NPC318142
Remote Similarity	0.5694	NPC477518
Remote Similarity	0.5641	NPC314968
Remote Similarity	0.5641	NPC314772
Remote Similarity	0.5634	NPC305261
Remote Similarity	0.561	NPC322372
Remote Similarity	0.561	NPC319334
Remote Similarity	0.561	NPC321485
Remote Similarity	0.561	NPC317377
Remote Similarity	0.561	NPC327517

Drug Structure

NPD4827 OpenBabel08211705272D 56 58 0 0 1 0 0 0 0 0999 V2000 -1.3849 1.1215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4817 -4.0267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4053 -1.6592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2872 -1.2459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9781 0.2079 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.6622 -2.3283 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.5686 0.0055 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.7026 -1.4945 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1759 -3.6666 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.8701 -3.3065 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.5686 -0.9945 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.7026 0.5055 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.1270 -3.9756 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8366 0.0055 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8366 -0.9945 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8090 -1.4013 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.9680 -2.6884 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1045 -0.9945 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.3007 0.0055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8366 -2.9945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4781 -0.6581 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.3007 -0.9945 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1667 0.5055 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9706 -2.4945 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8366 -3.9945 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4328 -4.3357 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4347 0.5055 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7026 -2.4945 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.1974 -0.6810 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2007 -0.8392 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8212 -3.6155 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4347 -1.4945 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7026 1.5055 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3349 -4.9537 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9706 0.5055 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3917 -0.2514 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7111 -2.0193 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9706 -1.4945 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0169 -2.3794 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1667 -1.4945 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0327 0.0055 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1667 1.5055 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1045 -2.9945 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9706 -4.4945 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7026 -4.4945 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6407 -5.3138 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4347 1.5055 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5686 -2.9945 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9406 -0.0119 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0291 -4.5936 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4347 -2.4945 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5686 2.0055 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2859 -5.2628 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9706 1.5055 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4962 0.7431 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 2 26 1 0 0 0 0 3 29 1 0 0 0 0 4 30 2 0 0 0 0 5 21 1 1 0 0 0 5 37 1 0 0 0 0 6 3 1 1 0 0 0 6 10 1 0 0 0 0 6 38 1 0 0 0 0 7 11 1 0 0 0 0 7 12 1 0 0 0 0 7 27 1 6 0 0 0 8 11 1 0 0 0 0 8 15 1 0 0 0 0 8 28 1 6 0 0 0 9 13 1 0 0 0 0 9 17 1 0 0 0 0 9 26 1 6 0 0 0 10 13 1 0 0 0 0 10 31 1 6 0 0 0 11 32 1 1 0 0 0 12 14 1 0 0 0 0 12 33 1 1 0 0 0 13 34 1 1 0 0 0 14 15 1 0 0 0 0 14 35 1 6 0 0 0 15 39 1 1 0 0 0 16 18 1 0 0 0 0 16 21 1 1 0 0 0 16 40 1 0 0 0 0 17 38 1 0 0 0 0 17 40 1 6 0 0 0 18 37 1 0 0 0 0 18 39 1 6 0 0 0 19 22 2 0 0 0 0 19 23 1 0 0 0 0 19 27 1 0 0 0 0 20 24 2 0 0 0 0 20 25 1 0 0 0 0 20 28 1 0 0 0 0 21 4 1 6 0 0 0 21 36 1 0 0 0 0 22 41 1 0 0 0 0 23 42 1 0 0 0 0 23 43 1 0 0 0 0 24 44 1 0 0 0 0 25 45 1 0 0 0 0 25 46 1 0 0 0 0 26 47 1 0 0 0 0 27 48 1 0 0 0 0 28 49 1 0 0 0 0 29 50 1 0 0 0 0 31 51 1 0 0 0 0 32 52 1 0 0 0 0 33 53 1 0 0 0 0 34 54 1 0 0 0 0 35 55 1 0 0 0 0 36 56 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DAP000144
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	5999
ChEBI
CAS Number

Drug Properties

Molecular Weight	581.27
ALogP	-5.8504
MLogP	1.68
XLogP	-3.511
HDA	19
HBD	14
Rotatable Bonds	22
TPSA	331.43
RO5 Violation	3