NPASS drugs

Drug Information

Drug ID:	NPD7566
Drug Name:	REC-15-2739
Molecular Formula:	C31H33N3O4
Canonical SMILES:	COc1ccccc1N1CCN(CC1)CCCN=C(c1cccc2c1oc(c1ccccc1)c(c2=O)C)O
Standard InCHI:	InChI=1S/C31H33N3O4/c1-22-28(35)24-12-8-13-25(30(24)38-29(22)23-10-4-3-5-11-23)31(36)32-16-9-17-33-18-20-34(21-19-33)26-14-6-7-15-27(26)37-2/h3-8,10-15H,9,16-21H2,1-2H3,(H,32,36)
Standard InCHIKey:	DUCNHKDCVVSJLG-UHFFFAOYSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD7566

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	245
0.1-0.2	1218
0.2-0.3	4856
0.3-0.4	7541
0.4-0.5	4535
0.5-0.6	9551
0.6-0.7	2901
0.7-0.8	43
0.8-0.85	0
0.85-0.9	0
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
Intermediate Similarity	0.7816	NPC30749
Intermediate Similarity	0.7681	NPC305542
Intermediate Similarity	0.7673	NPC15987
Intermediate Similarity	0.7562	NPC234933
Intermediate Similarity	0.7524	NPC212123
Intermediate Similarity	0.744	NPC198160
Intermediate Similarity	0.7385	NPC13249
Intermediate Similarity	0.7385	NPC327005
Intermediate Similarity	0.7381	NPC218303
Intermediate Similarity	0.7358	NPC176113

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Drug Structure

NPD7566 OpenBabel08211712022D 39 43 0 0 0 0 0 0 0 0999 V2000 -1.7321 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3923 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -0.0000 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 9.5263 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3923 -4.0000 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 4.3301 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 0.5000 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 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6603 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3923 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -1.0000 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 6.0622 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9282 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9282 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7942 -1.5000 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 -1.7321 -0.0000 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 1.7321 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6603 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5263 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 2.0000 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 0.8660 0.5000 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 2.5981 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.7942 -2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.5263 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 22 1 0 0 0 0 2 37 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 4 10 1 0 0 0 0 5 11 2 0 0 0 0 6 7 2 0 0 0 0 6 14 1 0 0 0 0 7 15 1 0 0 0 0 8 12 2 0 0 0 0 8 13 1 0 0 0 0 9 16 1 0 0 0 0 9 17 1 0 0 0 0 10 23 2 0 0 0 0 11 23 1 0 0 0 0 12 24 1 0 0 0 0 13 25 2 0 0 0 0 14 26 2 0 0 0 0 15 27 2 0 0 0 0 16 32 1 0 0 0 0 17 33 1 0 0 0 0 18 20 1 0 0 0 0 18 33 1 0 0 0 0 19 21 1 0 0 0 0 19 33 1 0 0 0 0 20 34 1 0 0 0 0 21 34 1 0 0 0 0 22 28 1 0 0 0 0 22 29 2 0 0 0 0 23 29 1 0 0 0 0 24 28 1 0 0 0 0 24 30 2 0 0 0 0 25 30 1 0 0 0 0 25 31 1 0 0 0 0 26 27 1 0 0 0 0 26 34 1 0 0 0 0 27 37 1 0 0 0 0 28 35 2 0 0 0 0 29 38 1 0 0 0 0 30 38 1 0 0 0 0 31 32 2 3 0 0 0 31 36 1 0 0 0 0 36 39 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNC004934; DIB011542
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	148842
ChEBI
CAS Number

Drug Properties

Molecular Weight	511.25
ALogP	-0.5001
MLogP	4.1
XLogP	6.668
HDA	5
HBD	1
Rotatable Bonds	11
TPSA	74.6
RO5 Violation	1