NPASS drugs

Drug Information

Drug ID:	NPD7513
Drug Name:
Molecular Formula:	C30H46O3
Canonical SMILES:	CCCCC1CCC(CC1)C(=O)O[C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCC2=CC(=O)CC[C@]12C
Standard InCHI:	"InChI=1S/C30H46O3/c1-4-5-6-20-7-9-21(10-8-20)28(32)33-27-14-13-25-24-12-11-22-19-23(31)15-17-29(22,2)26(24)16-18-30(25,27)3/h19-21,24-27H,4-18H2,1-3H3/t20?,21?,24-,25-,26-,27-,29-,30-/m0/s1"
Standard InCHIKey:	ODZDZTOROXGJAV-IRWJKHRASA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD7513

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	78076
0.1-0.2	123892
0.2-0.3	9290
0.3-0.4	329
0.4-0.5	119
0.5-0.6	27
0.6-0.7	0
0.7-0.8	3
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	0.7719	NPC323765
Intermediate Similarity	0.7541	NPC291149
Intermediate Similarity	0.7541	NPC611589
Remote Similarity	0.5781	NPC215755
Remote Similarity	0.5758	NPC322676
Remote Similarity	0.5541	NPC329433
Remote Similarity	0.5507	NPC612035
Remote Similarity	0.5362	NPC564272
Remote Similarity	0.5231	NPC189406
Remote Similarity	0.5231	NPC35734
Remote Similarity	0.5231	NPC572740
Remote Similarity	0.5224	NPC183865
Remote Similarity	0.5161	NPC139397
Remote Similarity	0.5161	NPC13033
Remote Similarity	0.5161	NPC329007
Remote Similarity	0.5161	NPC509711
Remote Similarity	0.5161	NPC551622
Remote Similarity	0.5161	NPC605268
Remote Similarity	0.5125	NPC319570
Remote Similarity	0.5079	NPC218423
Remote Similarity	0.5079	NPC599817
Remote Similarity	0.5079	NPC133072
Remote Similarity	0.5079	NPC321874
Remote Similarity	0.5079	NPC509815
Remote Similarity	0.5079	NPC527452
Remote Similarity	0.5079	NPC532471
Remote Similarity	0.5079	NPC601662
Remote Similarity	0.5072	NPC181197
Remote Similarity	0.507	NPC305039
Remote Similarity	0.507	NPC612001

Drug Structure

NPD7513 OpenBabel08211712022D 33 37 0 0 1 0 0 0 0 0999 V2000 -6.1223 2.6696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6632 1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8780 0.5069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8200 1.7402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4738 1.0137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1715 0.0843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5618 0.6079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9132 -1.0479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6058 0.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9572 -1.2508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3884 0.0004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5412 -0.4888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.9553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8467 -1.4665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3879 2.9343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8473 1.4675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5409 2.4456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.9783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2354 1.4673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2155 -0.1186 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -3.3035 -0.5244 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.3884 0.9787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2351 2.4451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6940 0.0003 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8467 -0.4888 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6940 0.9786 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8472 -0.4892 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3475 -0.7273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5412 1.4678 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 5.1130 2.9522 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0452 -1.6566 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6938 -0.0008 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 20 1 0 0 0 0 7 9 1 0 0 0 0 7 20 1 0 0 0 0 8 10 1 0 0 0 0 8 20 1 0 0 0 0 9 21 1 0 0 0 0 10 21 1 0 0 0 0 11 12 1 0 0 0 0 11 22 1 0 0 0 0 13 14 1 0 0 0 0 13 25 1 0 0 0 0 14 27 1 0 0 0 0 15 17 1 0 0 0 0 15 23 1 0 0 0 0 16 18 1 0 0 0 0 16 26 1 0 0 0 0 17 29 1 0 0 0 0 18 30 1 0 0 0 0 19 22 2 0 0 0 0 19 23 1 0 0 0 0 21 28 1 0 0 0 0 22 29 1 0 0 0 0 23 31 2 0 0 0 0 24 12 1 1 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 25 30 1 6 0 0 0 26 29 1 6 0 0 0 27 30 1 6 0 0 0 27 33 1 0 0 0 0 28 32 2 0 0 0 0 28 33 1 0 0 0 0 29 2 1 6 0 0 0 30 3 1 6 0 0 0 M END $$$$

External Identifiers

TTD	DIB016487
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	114819
ChEBI
CAS Number

Drug Properties

Molecular Weight	454.34
ALogP	0.9332
MLogP	4.43
XLogP	8.503
HDA	3
HBD	0
Rotatable Bonds	9
TPSA	43.37
RO5 Violation	1