NPASS drugs

Drug Information

Drug ID:	NPD5695
Drug Name:	Anecortave Acetate
Molecular Formula:	C23H30O5
Canonical SMILES:	CC(=O)OCC(=O)[C@@]1(O)CC[C@@H]2[C@]1(C)CC=C1[C@H]2CCC2=CC(=O)CC[C@]12C
Standard InCHI:	"InChI=1S/C23H30O5/c1-14(24)28-13-20(26)23(27)11-8-19-17-5-4-15-12-16(25)6-9-21(15,2)18(17)7-10-22(19,23)3/h7,12,17,19,27H,4-6,8-11,13H2,1-3H3/t17-,19+,21+,22+,23+/m1/s1"
Standard InCHIKey:	YUWPMEXLKGOSBF-GACAOOTBSA-N
Max Developmental Stage:	Phase 3
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD5695

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	59575
0.1-0.2	135581
0.2-0.3	16336
0.3-0.4	222
0.4-0.5	21
0.5-0.6	5
0.6-0.7	0
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	0.5325	NPC488911
Remote Similarity	0.507	NPC473246
Remote Similarity	0.507	NPC575319
Remote Similarity	0.5063	NPC482048
Remote Similarity	0.5063	NPC611793

Drug Structure

NPD5695 OpenBabel08211708292D 29 32 0 0 1 0 0 0 0 0999 V2000 2.7774 1.8783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3773 -0.9379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8441 0.5231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5338 -3.4106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6894 -2.9234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0650 -1.9476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5329 -0.4867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8427 -1.4619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2212 -1.4605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6885 0.0005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8429 -0.4877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2217 -3.4101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9254 1.2753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0533 2.5295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3779 -2.9229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0652 -2.9225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6891 -1.9486 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5332 -1.4609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8447 -1.4614 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0006 0.9738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3776 -1.9481 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8444 -0.4872 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 2.2552 3.4822 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9403 -3.4272 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7247 1.6250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8435 0.4867 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1273 2.2280 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7696 0.1855 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 3 22 1 0 0 0 0 4 5 1 0 0 0 0 4 15 1 0 0 0 0 6 9 1 0 0 0 0 6 16 1 0 0 0 0 7 10 1 0 0 0 0 7 18 2 0 0 0 0 8 11 1 0 0 0 0 8 19 1 0 0 0 0 9 21 1 0 0 0 0 10 22 1 0 0 0 0 11 23 1 0 0 0 0 12 15 2 0 0 0 0 12 16 1 0 0 0 0 13 20 1 0 0 0 0 13 28 1 0 0 0 0 14 24 2 0 0 0 0 14 28 1 0 0 0 0 15 21 1 0 0 0 0 16 25 2 0 0 0 0 17 5 1 1 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 18 21 1 0 0 0 0 19 22 1 6 0 0 0 20 26 2 0 0 0 0 21 2 1 6 0 0 0 22 23 1 1 0 0 0 23 20 1 6 0 0 0 23 27 1 0 0 0 0 27 29 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNAP001324
DrugBank	DB05288
ChEMBL	CHEMBL2106613
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	111332
ChEBI	31215
CAS Number

Drug Properties

Molecular Weight	386.21
ALogP	0.6053
MLogP	3.44
XLogP	2.286
HDA	5
HBD	1
Rotatable Bonds	8
TPSA	80.67
RO5 Violation	0