NPASS drugs

Drug Information

Drug ID:	NPD7239
Drug Name:	NCX-1015
Molecular Formula:	C29H33NO9
Canonical SMILES:	O=N(=O)OCc1ccc(cc1)C(=O)OCC(=O)[C@@]1(O)CC[C@@H]2[C@]1(C)C[C@H](O)[C@H]1[C@H]2CCC2=CC(=O)C=C[C@]12C
Standard InCHI:	"InChI=1S/C29H33NO9/c1-27-11-9-20(31)13-19(27)7-8-21-22-10-12-29(35,28(22,2)14-23(32)25(21)27)24(33)16-38-26(34)18-5-3-17(4-6-18)15-39-30(36)37/h3-6,9,11,13,21-23,25,32,35H,7-8,10,12,14-16H2,1-2H3/t21-,22-,23-,25+,27-,28-,29-/m0/s1"
Standard InCHIKey:	MJHYBJOMJPGNMM-KGWLDMEJSA-N
Max Developmental Stage:	Suspended
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD7239

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	50517
0.1-0.2	157409
0.2-0.3	3684
0.3-0.4	105
0.4-0.5	19
0.5-0.6	2
0.6-0.7	3
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	0.6375	NPC44063
Remote Similarity	0.6375	NPC235800
Remote Similarity	0.6375	NPC611921
Remote Similarity	0.5556	NPC334061
Remote Similarity	0.5556	NPC611819

Drug Structure

NPD7239 OpenBabel08211711362D 41 45 0 0 1 0 0 0 0 0999 V2000 2.5206 2.4739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0309 1.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5638 4.0756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4270 5.3390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8344 3.4193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6976 4.6826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2528 0.4915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4021 0.0004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2522 3.4373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8507 -1.4721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4018 2.9466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0006 -0.9812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1031 1.9644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8507 1.4734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0895 5.6919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6462 1.4502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3601 5.0355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9013 3.7228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2528 1.4738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1029 2.9462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5515 0.4915 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7008 0.0003 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7013 1.9646 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8499 0.4904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5515 1.4737 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1719 3.0664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4021 1.9649 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8507 0.4911 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 -4.6152 7.3081 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9843 3.4552 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7013 2.9462 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7830 0.1869 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2388 3.3699 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8498 -0.4906 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4115 8.2679 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5483 7.0046 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3756 2.1066 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8858 6.6517 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5515 3.4370 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0538 -1.4504 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 28 1 0 0 0 0 3 5 1 0 0 0 0 3 17 2 0 0 0 0 4 6 2 0 0 0 0 4 17 1 0 0 0 0 5 18 2 0 0 0 0 6 18 1 0 0 0 0 7 8 1 0 0 0 0 7 19 1 0 0 0 0 9 11 2 0 0 0 0 9 20 1 0 0 0 0 10 12 1 0 0 0 0 10 22 1 0 0 0 0 11 27 1 0 0 0 0 12 29 1 0 0 0 0 13 19 2 0 0 0 0 13 20 1 0 0 0 0 14 23 1 0 0 0 0 14 28 1 0 0 0 0 15 17 1 0 0 0 0 15 39 1 0 0 0 0 16 24 1 0 0 0 0 16 38 1 0 0 0 0 18 26 1 0 0 0 0 19 27 1 0 0 0 0 20 31 2 0 0 0 0 21 8 1 1 0 0 0 21 22 1 0 0 0 0 21 25 1 0 0 0 0 22 28 1 6 0 0 0 23 25 1 0 0 0 0 23 32 1 6 0 0 0 24 33 2 0 0 0 0 25 27 1 6 0 0 0 26 34 2 0 0 0 0 26 38 1 0 0 0 0 27 1 1 6 0 0 0 28 29 1 1 0 0 0 29 24 1 6 0 0 0 29 35 1 0 0 0 0 30 36 2 0 0 0 0 30 37 2 0 0 0 0 30 39 1 0 0 0 0 32 40 1 0 0 0 0 35 41 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB009617
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	0
ChEBI
CAS Number

Drug Properties

Molecular Weight	539.22
ALogP	-0.4911
MLogP	3.55
XLogP	3.377
HDA	6
HBD	2
Rotatable Bonds	12
TPSA	155.95
RO5 Violation	0