NPASS drugs

Drug Information

Drug ID:	NPD4743
Drug Name:	Balapiravir
Molecular Formula:	C21H30N6O8
Canonical SMILES:	[N-]=[N+]=N[C@]1(COC(=O)C(C)C)O[C@H]([C@@H]([C@@H]1OC(=O)C(C)C)OC(=O)C(C)C)n1ccc(=N)nc1O
Standard InCHI:	InChI=1S/C21H30N6O8/c1-10(2)17(28)32-9-21(25-26-23)15(34-19(30)12(5)6)14(33-18(29)11(3)4)16(35-21)27-8-7-13(22)24-20(27)31/h7-8,10-12,14-16H,9H2,1-6H3,(H2,22,24,31)/t14-,15+,16-,21-/m1/s1
Standard InCHIKey:	VKXWOLCNTHXCLF-DXEZIKHYSA-N
Max Developmental Stage:	Phase 2
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD4743

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	52
0.1-0.2	2949
0.2-0.3	18685
0.3-0.4	7999
0.4-0.5	1049
0.5-0.6	124
0.6-0.7	18
0.7-0.8	14
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	0.7857	NPC190334
Intermediate Similarity	0.7857	NPC62927
Intermediate Similarity	0.7714	NPC328914
Intermediate Similarity	0.7551	NPC229249
Intermediate Similarity	0.7524	NPC328779
Intermediate Similarity	0.75	NPC226769
Intermediate Similarity	0.75	NPC6166
Intermediate Similarity	0.75	NPC280946
Intermediate Similarity	0.7429	NPC120887
Intermediate Similarity	0.7426	NPC328806
Intermediate Similarity	0.7264	NPC90240
Intermediate Similarity	0.7238	NPC329384
Intermediate Similarity	0.7087	NPC318142
Intermediate Similarity	0.7034	NPC313813
Remote Similarity	0.6613	NPC245534
Remote Similarity	0.6571	NPC43246
Remote Similarity	0.6571	NPC89051
Remote Similarity	0.6389	NPC109188
Remote Similarity	0.6389	NPC171116
Remote Similarity	0.6389	NPC315063
Remote Similarity	0.6306	NPC36985
Remote Similarity	0.6306	NPC17892
Remote Similarity	0.6286	NPC106780
Remote Similarity	0.625	NPC283698
Remote Similarity	0.625	NPC325750
Remote Similarity	0.625	NPC73765
Remote Similarity	0.6204	NPC210456
Remote Similarity	0.6204	NPC163352
Remote Similarity	0.62	NPC315806
Remote Similarity	0.6134	NPC329277
Remote Similarity	0.6036	NPC324390
Remote Similarity	0.6031	NPC315058
Remote Similarity	0.5982	NPC322594
Remote Similarity	0.5982	NPC320249
Remote Similarity	0.5926	NPC112842
Remote Similarity	0.5926	NPC71339
Remote Similarity	0.5902	NPC149843
Remote Similarity	0.5902	NPC155087
Remote Similarity	0.5896	NPC313962
Remote Similarity	0.581	NPC325902
Remote Similarity	0.5785	NPC166242
Remote Similarity	0.5785	NPC322449
Remote Similarity	0.5785	NPC62845
Remote Similarity	0.5785	NPC92874
Remote Similarity	0.5785	NPC189854
Remote Similarity	0.5758	NPC471255
Remote Similarity	0.5748	NPC259586
Remote Similarity	0.5739	NPC318166
Remote Similarity	0.5739	NPC324516
Remote Similarity	0.5738	NPC325900
Remote Similarity	0.5738	NPC10897
Remote Similarity	0.5714	NPC284651
Remote Similarity	0.5714	NPC329077
Remote Similarity	0.5703	NPC470621
Remote Similarity	0.5703	NPC222481
Remote Similarity	0.5702	NPC314413
Remote Similarity	0.5702	NPC327344
Remote Similarity	0.5702	NPC314398
Remote Similarity	0.5702	NPC239705
Remote Similarity	0.569	NPC317639
Remote Similarity	0.5682	NPC471262
Remote Similarity	0.5658	NPC316244
Remote Similarity	0.563	NPC475758
Remote Similarity	0.5619	NPC469972

Drug Structure

NPD4743 OpenBabel08211705272D 37 38 0 0 1 0 0 0 0 0999 V2000 1.8670 -2.4226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1625 -4.0050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4328 4.3357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1270 3.9756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4617 0.9717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6428 -0.7509 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 0.9706 2.4945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8736 -1.2024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0580 -3.0104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1759 3.6666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0550 0.0582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7026 2.4945 0.0000 C 0 0 0 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 -1.4781 0.6581 0.0000 C 0 0 1 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 0.1445 -2.6037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9680 2.6884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0605 -0.0464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8366 0.9945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9781 -0.2079 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5686 2.9945 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5781 -2.7847 0.0000 N 0 5 0 0 0 0 0 0 0 0 0 0 2.7026 1.4945 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7872 -0.7957 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6826 -1.7902 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 0.9706 1.4945 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6646 -3.1915 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 -2.6537 -0.9599 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8366 -0.0055 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0399 -1.6092 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 -2.4727 0.7626 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 4.4347 2.4945 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7026 -0.5055 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 2 10 1 0 0 0 0 3 11 1 0 0 0 0 4 11 1 0 0 0 0 5 12 1 0 0 0 0 6 12 1 0 0 0 0 7 8 2 0 0 0 0 7 13 1 0 0 0 0 8 27 1 0 0 0 0 9 32 1 0 0 0 0 10 17 1 0 0 0 0 11 18 1 0 0 0 0 12 19 1 0 0 0 0 13 22 2 0 0 0 0 13 24 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 33 1 1 0 0 0 15 21 1 1 0 0 0 15 34 1 0 0 0 0 16 27 1 6 0 0 0 16 35 1 0 0 0 0 17 28 2 0 0 0 0 17 32 1 0 0 0 0 18 29 2 0 0 0 0 18 33 1 0 0 0 0 19 30 2 0 0 0 0 19 34 1 0 0 0 0 20 24 2 0 0 0 0 20 27 1 0 0 0 0 20 31 1 0 0 0 0 21 9 1 6 0 0 0 21 25 1 0 0 0 0 21 35 1 0 0 0 0 22 36 1 0 0 0 0 23 26 2 0 0 0 0 25 26 2 0 0 0 0 31 37 1 0 0 0 0 M CHG 2 23 -1 26 1 M END $$$$

External Identifiers

TTD	DIB012145
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	494.21
ALogP	-1.4739
MLogP	2.23
XLogP	2.412
HDA	13
HBD	2
Rotatable Bonds	19
TPSA	160.17
RO5 Violation	2