NPASS drugs

Drug Information

Drug ID:	NPD8034
Drug Name:	Bevirimat Dimeglumine
Molecular Formula:	C36H56O6.2C7H17NO5
Canonical SMILES:	O=C(CC(C(=O)O)(C)C)O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2CC[C@H]2[C@@]1(C)CC[C@@]1([C@@H]2[C@@H](CC1)C(=C)C)C(=O)O)C)C.CNC[C@@H]([C@H]([C@@H]([C@@H](CO)O)O)O)O.CNC[C@@H]([C@H]([C@@H]([C@@H](CO)O)O)O)O
Standard InCHI:	"InChI=1S/C36H56O6.2C7H17NO5/c1-21(2)22-12-17-36(30(40)41)19-18-34(8)23(28(22)36)10-11-25-33(7)15-14-26(42-27(37)20-31(3,4)29(38)39)32(5,6)24(33)13-16-35(25,34)9;21-8-2-4(10)6(12)7(13)5(11)3-9/h22-26,28H,1,10-20H2,2-9H3,(H,38,39)(H,40,41);24-13H,2-3H2,1H3/t22-,23+,24-,25+,26-,28+,33-,34+,35+,36-;2*4-,5+,6+,7+/m000/s1"
Standard InCHIKey:	TXIOIJSYWOLKNU-FLQODOFBSA-N
Max Developmental Stage:	Phase 2
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD8034

Similarity is measured using the Tanimoto coefficient (Tc) , which compares the binary fingerprints of two molecules. Tc is calculated as the intersection divided by the union of '1' bits in the fingerprints, ranging from 0 to 1, with 1 indicating highest similarity.
Tanimoto coefficient is calculated based on PubChem 881-bit substructure fingerprints.

Range	Similarity Score Range
0-0.1	74055
0.1-0.2	122247
0.2-0.3	14172
0.3-0.4	1032
0.4-0.5	156
0.5-0.6	58
0.6-0.7	7
0.7-0.8	1
0.8-0.85	0
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Similar Natural Products

High Similarity: Tc>=0.85; Intermediate Similarity: 0.7 <= Tc < 0.85; Remote Similarity: 0.5 <= Tc < 0.7

Similarity Level	Similarity Score	Natural Product ID
Intermediate Similarity	0.75	NPC160506
Remote Similarity	0.6795	NPC4309
Remote Similarity	0.6795	NPC532684
Remote Similarity	0.6795	NPC551263
Remote Similarity	0.618	NPC68117
Remote Similarity	0.6044	NPC237554
Remote Similarity	0.6044	NPC573244
Remote Similarity	0.6	NPC253557
Remote Similarity	0.57	NPC509833
Remote Similarity	0.5698	NPC533818
Remote Similarity	0.567	NPC520730
Remote Similarity	0.5567	NPC248287
Remote Similarity	0.5567	NPC234548
Remote Similarity	0.5532	NPC564328
Remote Similarity	0.5476	NPC271974
Remote Similarity	0.5476	NPC6850
Remote Similarity	0.5476	NPC320281
Remote Similarity	0.5476	NPC247312
Remote Similarity	0.5476	NPC201655
Remote Similarity	0.5455	NPC8102
Remote Similarity	0.5455	NPC66894
Remote Similarity	0.5422	NPC175618
Remote Similarity	0.5422	NPC227689
Remote Similarity	0.5422	NPC184705
Remote Similarity	0.5422	NPC277400
Remote Similarity	0.5422	NPC274052
Remote Similarity	0.5422	NPC264317
Remote Similarity	0.5422	NPC294438
Remote Similarity	0.5422	NPC322726
Remote Similarity	0.5422	NPC292870
Remote Similarity	0.5422	NPC282439
Remote Similarity	0.5422	NPC269440
Remote Similarity	0.5422	NPC230463
Remote Similarity	0.5422	NPC123830
Remote Similarity	0.5422	NPC550254
Remote Similarity	0.5422	NPC583201
Remote Similarity	0.5422	NPC611397
Remote Similarity	0.54	NPC51947
Remote Similarity	0.5393	NPC518103
Remote Similarity	0.5357	NPC318193
Remote Similarity	0.5357	NPC488164
Remote Similarity	0.5357	NPC84872
Remote Similarity	0.5357	NPC106084
Remote Similarity	0.5357	NPC264005
Remote Similarity	0.5357	NPC534965
Remote Similarity	0.5357	NPC579945
Remote Similarity	0.5357	NPC604434
Remote Similarity	0.5347	NPC129786
Remote Similarity	0.5287	NPC516108
Remote Similarity	0.5234	NPC204392
Remote Similarity	0.5233	NPC16377
Remote Similarity	0.5227	NPC478841
Remote Similarity	0.5227	NPC488166
Remote Similarity	0.5227	NPC515731
Remote Similarity	0.5204	NPC61370
Remote Similarity	0.5192	NPC205392
Remote Similarity	0.5192	NPC105942
Remote Similarity	0.5192	NPC527869
Remote Similarity	0.5155	NPC88744
Remote Similarity	0.5116	NPC538
Remote Similarity	0.5104	NPC230304
Remote Similarity	0.5104	NPC69940
Remote Similarity	0.5102	NPC534778
Remote Similarity	0.5091	NPC275668
Remote Similarity	0.505	NPC475138
Remote Similarity	0.505	NPC555183

Drug Structure

NPD8034 OpenBabel08211712032D 82 84 0 0 1 0 0 0 0 0999 V2000 0.5000 -4.8012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0418 -5.3926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2198 -10.6581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7136 -9.8017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7114 -5.8825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2166 -5.0266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2195 -6.3764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1231 -2.9921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2451 -3.4693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5933 -5.4077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4196 -5.8844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1152 -3.0241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8965 -4.4528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8979 -7.3137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0719 -6.8374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0708 -3.9761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9401 -2.5469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4188 -3.0232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5925 -2.5465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7245 -8.8137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4416 -4.6518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1155 -3.9775 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5930 -4.4538 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.8968 -5.4068 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.2456 -5.4072 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.7233 -6.8365 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.5803 -8.3189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7667 -3.9770 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.8692 -10.2970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7662 -2.0703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7250 -9.8022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7228 -5.8830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0713 -5.8840 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.4190 -3.9766 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.2453 -4.4533 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7664 -3.0237 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.4368 -8.8127 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0128 -9.8032 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8697 -11.2856 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6728 -1.7754 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0575 -1.4326 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.5798 -7.3303 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.9630 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.0970 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.2310 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.0970 -3.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 19.3650 -2.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 20.2310 -4.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 19.3650 -3.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 21.9630 -2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 20.2310 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.9630 -4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.4989 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.2310 -5.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.4989 -4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.3028 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1688 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0348 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1688 -2.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 14.9009 -3.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 14.0348 -2.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 14.9009 -2.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.3028 -4.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.0348 -5.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.3028 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.7669 -4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.0348 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.7669 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0139 -11.7804 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2554 -0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 22.8291 -2.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 21.0970 -0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 22.8291 -3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.6329 -2.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19.3650 -5.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.6329 -3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4368 -3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1688 -5.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4368 -2.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.7669 -5.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.9009 -0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.6329 -2.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 2 0 0 0 0 2 21 1 0 0 0 0 3 31 1 0 0 0 0 4 31 1 0 0 0 0 5 32 1 0 0 0 0 6 32 1 0 0 0 0 8 34 1 0 0 0 0 10 11 1 0 0 0 0 10 23 1 0 0 0 0 11 25 1 0 0 0 0 12 17 1 0 0 0 0 12 22 1 0 0 0 0 13 16 1 0 0 0 0 13 24 1 0 0 0 0 14 15 1 0 0 0 0 14 26 1 0 0 0 0 15 33 1 0 0 0 0 16 35 1 0 0 0 0 17 36 1 0 0 0 0 18 19 1 0 0 0 0 18 34 1 0 0 0 0 19 36 1 0 0 0 0 20 27 1 0 0 0 0 20 31 1 0 0 0 0 22 21 1 6 0 0 0 22 28 1 0 0 0 0 23 28 1 0 0 0 0 23 34 1 6 0 0 0 24 32 1 0 0 0 0 24 33 1 1 0 0 0 25 33 1 1 0 0 0 25 35 1 0 0 0 0 26 32 1 0 0 0 0 26 42 1 1 0 0 0 27 37 2 0 0 0 0 27 42 1 0 0 0 0 28 36 1 1 0 0 0 29 31 1 0 0 0 0 29 38 2 0 0 0 0 29 39 1 0 0 0 0 30 40 2 0 0 0 0 30 41 1 0 0 0 0 33 7 1 1 0 0 0 34 35 1 1 0 0 0 35 9 1 1 0 0 0 36 30 1 1 0 0 0 39 69 1 0 0 0 0 41 70 1 0 0 0 0 43 50 1 0 0 0 0 44 50 1 0 0 0 0 45 51 1 0 0 0 0 46 44 1 6 0 0 0 46 48 1 0 0 0 0 46 52 1 0 0 0 0 47 45 1 6 0 0 0 47 49 1 0 0 0 0 47 53 1 0 0 0 0 48 49 1 0 0 0 0 48 54 1 1 0 0 0 49 55 1 6 0 0 0 50 71 1 0 0 0 0 51 72 1 0 0 0 0 52 73 1 0 0 0 0 53 74 1 0 0 0 0 54 75 1 0 0 0 0 55 76 1 0 0 0 0 56 63 1 0 0 0 0 57 63 1 0 0 0 0 58 64 1 0 0 0 0 59 57 1 6 0 0 0 59 61 1 0 0 0 0 59 65 1 0 0 0 0 60 58 1 6 0 0 0 60 62 1 0 0 0 0 60 66 1 0 0 0 0 61 62 1 0 0 0 0 61 67 1 1 0 0 0 62 68 1 6 0 0 0 63 77 1 0 0 0 0 64 78 1 0 0 0 0 65 79 1 0 0 0 0 66 80 1 0 0 0 0 67 81 1 0 0 0 0 68 82 1 0 0 0 0 M END $$$$

External Identifiers

TTD
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	0
ChEBI
CAS Number

Drug Properties

Molecular Weight	584.41
ALogP	3.4279
MLogP	4.76
XLogP	10.011
HDA	6
HBD	2
Rotatable Bonds	17
TPSA	100.9
RO5 Violation	1