NPASS drugs

Drug Information

Drug ID:	NPD3534
Drug Name:
Molecular Formula:	C19H23NO4
Canonical SMILES:	COC1=C[C@@H]2[C@@H]3Cc4c([C@@]2(CC1=O)CCN3C)c(O)c(cc4)OC
Standard InCHI:	InChI=1S/C19H23NO4/c1-20-7-6-19-10-14(21)16(24-3)9-12(19)13(20)8-11-4-5-15(23-2)18(22)17(11)19/h4-5,9,12-13,22H,6-8,10H2,1-3H3/t12-,13+,19-/m1/s1
Standard InCHIKey:	INYYVPJSBIVGPH-QHRIQVFBSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD3534

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	214
0.1-0.2	1074
0.2-0.3	2578
0.3-0.4	6518
0.4-0.5	6265
0.5-0.6	5883
0.6-0.7	7657
0.7-0.8	648
0.8-0.85	34
0.85-0.9	14
0.9-0.95	4
0.95-1	1

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

Show entries

Search:

Similarity Level	Similarity Score	Natural Product ID
High Similarity	1.0	NPC298339
High Similarity	0.9207	NPC255607
High Similarity	0.9207	NPC3375
High Similarity	0.9148	NPC279665
High Similarity	0.9024	NPC226428
High Similarity	0.8908	NPC214629
High Similarity	0.8895	NPC244191
High Similarity	0.8814	NPC196231
High Similarity	0.8689	NPC97086
High Similarity	0.8683	NPC475780

Showing 1 to 10 of 200 entries

Previous1 2 3 4 5…20Next

Drug Structure

NPD3534 OpenBabel08211703112D 25 28 0 0 1 0 0 0 0 0999 V2000 -2.1607 1.5041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 -1.3889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8004 -3.2425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7283 1.3898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5307 0.9268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4634 0.8018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4636 1.7282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1239 0.4629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8014 -1.3899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8025 -0.4627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9261 0.9264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8019 -0.4636 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8022 0.4628 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8030 -1.3890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5309 0.0004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0011 -1.8526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9263 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7287 -0.4630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2658 1.2648 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6055 -1.8517 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7289 -1.3893 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3333 -0.4626 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0016 -2.7789 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5313 -1.8523 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 2 23 1 0 0 0 0 3 24 1 0 0 0 0 4 5 2 0 0 0 0 4 11 1 0 0 0 0 5 15 1 0 0 0 0 6 7 1 0 0 0 0 7 20 1 0 0 0 0 8 11 1 0 0 0 0 9 12 1 0 0 0 0 9 16 2 0 0 0 0 10 14 1 0 0 0 0 10 19 1 0 0 0 0 11 17 2 0 0 0 0 12 13 1 0 0 0 0 12 19 1 1 0 0 0 13 8 1 1 0 0 0 13 20 1 0 0 0 0 14 16 1 0 0 0 0 14 21 2 0 0 0 0 15 18 2 0 0 0 0 15 23 1 0 0 0 0 16 24 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 18 22 1 0 0 0 0 19 6 1 1 0 0 0 22 25 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB011271
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	329.16
ALogP	-0.7813
MLogP	3
XLogP	1.294
HDA	3
HBD	1
Rotatable Bonds	6
TPSA	59
RO5 Violation	0