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 level is defined by Tanimoto coefficient (Tc) between two molecules. Tc lies between [0, 1] where '1' indicates the highest similarity. What is Tanimoto coefficient
Tanimoto coefficient is calculated based on PubChem 881-bit substructure fingerprints.

Range	Similarity Score Range
0-0.1	212
0.1-0.2	901
0.2-0.3	1745
0.3-0.4	3173
0.4-0.5	6648
0.5-0.6	10452
0.6-0.7	6787
0.7-0.8	842
0.8-0.85	126
0.85-0.9	4
0.9-0.95	0
0.95-1	0

Similar Natural Products

High Similarity Level: Tc>=0.85; Intermediate Similarity Level: 0.7 <= Tc < 0.85; Remote Similarity Level: 0.65 <= Tc < 0.7

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Similarity Level	Similarity Score	Natural Product ID
High Similarity	0.8803	NPC126516
High Similarity	0.8671	NPC329913
High Similarity	0.8671	NPC203486
High Similarity	0.8609	NPC125033
Intermediate Similarity	0.8414	NPC48929
Intermediate Similarity	0.8414	NPC477368
Intermediate Similarity	0.8392	NPC272946
Intermediate Similarity	0.8356	NPC232888
Intermediate Similarity	0.8356	NPC477367
Intermediate Similarity	0.8345	NPC477364

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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
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