NPASS drugs

Drug Information

Drug ID:	NPD6930
Drug Name:	Dp001
Molecular Formula:	C27H44O3
Canonical SMILES:	C[C@H]([C@H]1CC[C@@H]2[C@]1(C)CCC/C/2=CC=C1C[C@@H](O)C(=C)[C@@H](C1)O)CCCC(O)(C)C
Standard InCHI:	"InChI=1S/C27H44O3/c1-18(8-6-14-26(3,4)30)22-12-13-23-21(9-7-15-27(22,23)5)11-10-20-16-24(28)19(2)25(29)17-20/h10-11,18,22-25,28-30H,2,6-9,12-17H2,1,3-5H3/b21-11+/t18-,22+,23-,24+,25+,27+/m0/s1"
Standard InCHIKey:	UHMPCVGLSKFXHR-NAQZCRMNSA-N
Max Developmental Stage:	Phase 2
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD6930

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	110333
0.1-0.2	90928
0.2-0.3	9943
0.3-0.4	479
0.4-0.5	40
0.5-0.6	12
0.6-0.7	5
0.7-0.8	0
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
Remote Similarity	0.6897	NPC63893
Remote Similarity	0.6897	NPC324772
Remote Similarity	0.6897	NPC611865
Remote Similarity	0.6724	NPC27395
Remote Similarity	0.6724	NPC611888
Remote Similarity	0.5667	NPC141818
Remote Similarity	0.5574	NPC269877
Remote Similarity	0.5574	NPC491268
Remote Similarity	0.5574	NPC611772
Remote Similarity	0.5469	NPC320525
Remote Similarity	0.5469	NPC320548
Remote Similarity	0.5469	NPC490688
Remote Similarity	0.5455	NPC23466
Remote Similarity	0.5397	NPC315261
Remote Similarity	0.5397	NPC270931
Remote Similarity	0.5397	NPC490061
Remote Similarity	0.5397	NPC562336

Drug Structure

NPD6930 OpenBabel08211710072D 33 35 0 0 1 0 0 0 0 0999 V2000 -2.2382 -1.4680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9792 -5.0914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2361 -4.4223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4067 -0.9135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9000 -2.9543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5909 -2.0032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5388 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9511 1.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8781 -3.1622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2601 -1.2601 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.3301 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9511 -0.3090 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0000 1.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4641 1.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.3301 2.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1871 -4.1132 0.0000 C 0 0 0 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 3.4641 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1653 -4.3212 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 -0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 2.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4743 -5.2722 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 19 2 0 0 0 0 3 26 1 0 0 0 0 4 26 1 0 0 0 0 6 8 1 0 0 0 0 6 14 1 0 0 0 0 7 9 1 0 0 0 0 7 15 1 0 0 0 0 8 18 1 0 0 0 0 9 21 1 0 0 0 0 10 11 1 0 0 0 0 10 20 2 3 0 0 0 11 21 2 0 0 0 0 12 13 1 0 0 0 0 12 22 1 0 0 0 0 13 23 1 0 0 0 0 14 26 1 0 0 0 0 15 27 1 0 0 0 0 16 20 1 0 0 0 0 16 24 1 0 0 0 0 17 20 1 0 0 0 0 17 25 1 0 0 0 0 18 1 1 6 0 0 0 18 22 1 0 0 0 0 19 24 1 0 0 0 0 19 25 1 0 0 0 0 21 23 1 0 0 0 0 22 27 1 1 0 0 0 23 27 1 1 0 0 0 24 28 1 6 0 0 0 25 29 1 1 0 0 0 26 30 1 0 0 0 0 27 5 1 1 0 0 0 28 31 1 0 0 0 0 29 32 1 0 0 0 0 30 33 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	416.33
ALogP	1.1051
MLogP	4.1
XLogP	6.279
HDA	3
HBD	3
Rotatable Bonds	13
TPSA	60.69
RO5 Violation	1