NPASS drugs

Drug Information

Drug ID:	NPD3527
Drug Name:
Molecular Formula:	C19H23NO2
Canonical SMILES:	O=C1C=C[C@]2(C(=C1N)C=C[C@@H]1[C@@H]2CC[C@]2([C@H]1CCC2=O)C)C
Standard InCHI:	InChI=1S/C19H23NO2/c1-18-10-8-15(21)17(20)14(18)4-3-11-12-5-6-16(22)19(12,2)9-7-13(11)18/h3-4,8,10-13H,5-7,9,20H2,1-2H3/t11-,12-,13-,18+,19-/m0/s1
Standard InCHIKey:	DAKHYLIFCYPHQW-KZQROQTASA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD3527

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	61
0.1-0.2	738
0.2-0.3	5117
0.3-0.4	13657
0.4-0.5	7075
0.5-0.6	3295
0.6-0.7	802
0.7-0.8	126
0.8-0.85	19
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	0.8333	NPC54123
Intermediate Similarity	0.8228	NPC470044
Intermediate Similarity	0.8228	NPC470045
Intermediate Similarity	0.8205	NPC2634
Intermediate Similarity	0.8205	NPC265782
Intermediate Similarity	0.8205	NPC251929
Intermediate Similarity	0.8182	NPC188292
Intermediate Similarity	0.8182	NPC260474
Intermediate Similarity	0.8182	NPC310992
Intermediate Similarity	0.8125	NPC474796

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Drug Structure

NPD3527 OpenBabel08211703112D 24 27 0 0 1 0 0 0 0 0999 V2000 -2.5172 0.4479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0003 -1.0040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8397 2.4211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6789 2.9053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6766 0.9687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6769 0.0005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6780 -0.0005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1943 1.4514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8389 -0.4846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3558 0.9672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8394 1.4523 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0003 0.9682 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6783 0.9677 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5178 2.4206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1946 2.4202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8392 -0.4842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3563 2.9048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5175 1.4519 0.0000 C 0 0 1 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 -3.3569 3.8731 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.0643 2.9218 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8398 -1.4881 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5186 4.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1958 4.3567 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3 4 2 0 0 0 0 4 14 1 0 0 0 0 5 6 1 0 0 0 0 5 12 1 0 0 0 0 6 16 1 0 0 0 0 7 9 1 0 0 0 0 7 13 1 0 0 0 0 8 10 2 0 0 0 0 8 15 1 0 0 0 0 9 19 1 0 0 0 0 10 18 1 0 0 0 0 11 3 1 1 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 12 19 1 6 0 0 0 13 18 1 6 0 0 0 14 17 2 0 0 0 0 14 18 1 0 0 0 0 15 17 1 0 0 0 0 15 21 2 0 0 0 0 16 19 1 0 0 0 0 16 22 2 0 0 0 0 17 20 1 0 0 0 0 18 1 1 6 0 0 0 19 2 1 6 0 0 0 20 23 1 0 0 0 0 20 24 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB003157
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	297.17
ALogP	0.4267
MLogP	3.22
XLogP	2.893
HDA	3
HBD	1
Rotatable Bonds	3
TPSA	60.16
RO5 Violation	0