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 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	135
0.1-0.2	952
0.2-0.3	3515
0.3-0.4	9884
0.4-0.5	6315
0.5-0.6	3667
0.6-0.7	3988
0.7-0.8	2117
0.8-0.85	255
0.85-0.9	43
0.9-0.95	17
0.95-1	2

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

Show entries

Search:

Similarity Level	Similarity Score	Natural Product ID
High Similarity	1.0	NPC160506
High Similarity	0.9647	NPC4309
High Similarity	0.9318	NPC471901
High Similarity	0.9302	NPC33768
High Similarity	0.9294	NPC98270
High Similarity	0.9213	NPC287118
High Similarity	0.9213	NPC473690
High Similarity	0.9213	NPC471902
High Similarity	0.9195	NPC474719
High Similarity	0.9186	NPC12774

Showing 1 to 10 of 200 entries

Previous1 2 3 4 5…20Next

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
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