NPASS drugs

Drug Information

Drug ID:	NPD8035
Drug Name:	Bevirimat
Molecular Formula:	C36H56O6
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
Standard InCHI:	InChI=1S/C36H56O6/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/h22-26,28H,1,10-20H2,2-9H3,(H,38,39)(H,40,41)/t22-,23+,24-,25+,26-,28+,33-,34+,35+,36-/m0/s1
Standard InCHIKey:	YJEJKUQEXFSVCJ-WRFMNRASSA-N
Max Developmental Stage:	Phase 2
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD8035

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

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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

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Drug Structure

NPD8035 OpenBabel08211712032D 44 48 0 0 1 0 0 0 0 0999 V2000 -5.7453 -0.3479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2036 -0.9393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9745 -6.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4683 -5.3484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4660 -1.4292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9713 -0.5733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0259 -1.9231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8777 1.4612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0003 0.9840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6521 -0.9544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8258 -1.4311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1301 1.4292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6512 0.0005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6525 -2.8604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8265 -2.3841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8255 0.4772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3052 1.9064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8266 1.4301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6529 1.9068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4791 -4.3604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8038 -0.1985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1298 0.4758 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6523 -0.0005 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6515 -0.9535 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0003 -0.9539 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4780 -2.3832 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3350 -3.8656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4786 0.4763 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6238 -5.8437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4792 2.3830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4797 -5.3490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4775 -1.4297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8260 -1.4307 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8263 0.4767 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4789 1.4296 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.1914 -4.3594 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7674 -5.3499 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6244 -6.8323 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5726 2.6778 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1879 3.0207 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3344 -2.8770 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7685 -7.3271 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9899 3.9533 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 43 1 0 0 0 0 41 44 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB009821
DrugBank	DB06581
ChEMBL	CHEMBL404519
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI	65484
CAS Number	174022-42-5

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