NPASS drugs

Drug Information

Drug ID:	NPD6084
Drug Name:	Cb-03-01
Molecular Formula:	C24H34O5
Canonical SMILES:	CCC(=O)O[C@@]1(CCC2[C@]1(C)CCC1C2CCC2=CC(=O)CC[C@]12C)C(=O)CO
Standard InCHI:	"InChI=1S/C24H34O5/c1-4-21(28)29-24(20(27)14-25)12-9-19-17-6-5-15-13-16(26)7-10-22(15,2)18(17)8-11-23(19,24)3/h13,17-19,25H,4-12,14H2,1-3H3/t17?,18?,19?,22-,23-,24-/m0/s1"
Standard InCHIKey:	GPNHMOZDMYNCPO-UMYBXSPQSA-N
Max Developmental Stage:	Phase 2
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD6084

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	58375
0.1-0.2	138861
0.2-0.3	13988
0.3-0.4	320
0.4-0.5	108
0.5-0.6	66
0.6-0.7	0
0.7-0.8	2
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	0.7049	NPC305039
Intermediate Similarity	0.7049	NPC612001
Remote Similarity	0.5902	NPC122242
Remote Similarity	0.5902	NPC237712
Remote Similarity	0.5902	NPC605366
Remote Similarity	0.5833	NPC214043
Remote Similarity	0.5833	NPC227064
Remote Similarity	0.5833	NPC85774
Remote Similarity	0.5833	NPC329043
Remote Similarity	0.5833	NPC58841
Remote Similarity	0.5833	NPC161423
Remote Similarity	0.5833	NPC612051
Remote Similarity	0.5574	NPC318475
Remote Similarity	0.5484	NPC327115
Remote Similarity	0.5484	NPC522433
Remote Similarity	0.5484	NPC602593
Remote Similarity	0.5469	NPC310010
Remote Similarity	0.5469	NPC326627
Remote Similarity	0.5469	NPC317959
Remote Similarity	0.5469	NPC600298
Remote Similarity	0.5469	NPC600483
Remote Similarity	0.5424	NPC551622
Remote Similarity	0.541	NPC12588
Remote Similarity	0.541	NPC518609
Remote Similarity	0.541	NPC560698
Remote Similarity	0.5333	NPC218423
Remote Similarity	0.5333	NPC599817
Remote Similarity	0.5333	NPC133072
Remote Similarity	0.5333	NPC321874
Remote Similarity	0.5333	NPC509815
Remote Similarity	0.5333	NPC527452
Remote Similarity	0.5333	NPC532471
Remote Similarity	0.5333	NPC601662
Remote Similarity	0.5246	NPC319002
Remote Similarity	0.5246	NPC67806
Remote Similarity	0.5246	NPC491765
Remote Similarity	0.5238	NPC189406
Remote Similarity	0.5238	NPC35734
Remote Similarity	0.5238	NPC144258
Remote Similarity	0.5238	NPC504456
Remote Similarity	0.5238	NPC572740
Remote Similarity	0.5238	NPC611417
Remote Similarity	0.5231	NPC573154
Remote Similarity	0.5231	NPC573598
Remote Similarity	0.5167	NPC139397
Remote Similarity	0.5167	NPC13033
Remote Similarity	0.5167	NPC329007
Remote Similarity	0.5167	NPC509711
Remote Similarity	0.5167	NPC605268
Remote Similarity	0.5156	NPC149203
Remote Similarity	0.5156	NPC172864
Remote Similarity	0.5156	NPC304212
Remote Similarity	0.5156	NPC106675
Remote Similarity	0.5156	NPC504908
Remote Similarity	0.5156	NPC571406
Remote Similarity	0.5152	NPC499755
Remote Similarity	0.5152	NPC551432
Remote Similarity	0.5147	NPC506459
Remote Similarity	0.5079	NPC282593
Remote Similarity	0.5079	NPC57089
Remote Similarity	0.5079	NPC505908
Remote Similarity	0.5079	NPC546200
Remote Similarity	0.5079	NPC590976
Remote Similarity	0.5077	NPC323765
Remote Similarity	0.5077	NPC566459
Remote Similarity	0.5075	NPC204237
Remote Similarity	0.5075	NPC204792
Remote Similarity	0.5075	NPC516706

Drug Structure

NPD6084 OpenBabel08211708292D 30 33 0 0 1 0 0 0 0 0999 V2000 -3.4223 0.5361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3800 -0.9386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8448 0.5235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4955 0.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5358 -3.4133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6907 -2.9257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0690 -1.9492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5349 -0.4871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8433 -1.4631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2245 -1.4616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6899 0.0005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8436 -0.4880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2251 -3.4128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9262 1.2763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3806 -2.9253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0693 -2.9248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6904 -1.9501 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.5352 -1.4621 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.8454 -1.4626 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.0006 0.9746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7710 0.1856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3803 -1.9497 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8451 -0.4876 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0000 -0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1282 2.2298 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9451 -3.4299 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7252 1.6263 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9734 -0.7678 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8442 0.4871 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0550 2.5315 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 3 23 1 0 0 0 0 4 21 1 0 0 0 0 5 6 1 0 0 0 0 5 15 1 0 0 0 0 6 17 1 0 0 0 0 7 10 1 0 0 0 0 7 16 1 0 0 0 0 8 11 1 0 0 0 0 8 18 1 0 0 0 0 9 12 1 0 0 0 0 9 19 1 0 0 0 0 10 22 1 0 0 0 0 11 23 1 0 0 0 0 12 24 1 0 0 0 0 13 15 2 0 0 0 0 13 16 1 0 0 0 0 14 20 1 0 0 0 0 14 25 1 0 0 0 0 15 22 1 0 0 0 0 16 26 2 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 18 22 1 0 0 0 0 19 23 1 0 0 0 0 20 27 2 0 0 0 0 21 28 2 0 0 0 0 21 29 1 0 0 0 0 22 2 1 6 0 0 0 23 24 1 1 0 0 0 24 20 1 6 0 0 0 24 29 1 0 0 0 0 25 30 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	402.24
ALogP	0.1
MLogP	3.55
XLogP	2.991
HDA	5
HBD	1
Rotatable Bonds	9
TPSA	80.67
RO5 Violation	0