NPASS drugs

Drug Information

Drug ID:	NPD4479
Drug Name:	NPC-15199
Molecular Formula:	C21H23NO4
Canonical SMILES:	CC(C[C@@H](C(=O)O)N=C(OCC1c2ccccc2c2c1cccc2)O)C
Standard InCHI:	InChI=1S/C21H23NO4/c1-13(2)11-19(20(23)24)22-21(25)26-12-18-16-9-5-3-7-14(16)15-8-4-6-10-17(15)18/h3-10,13,18-19H,11-12H2,1-2H3,(H,22,25)(H,23,24)/t19-/m0/s1
Standard InCHIKey:	CBPJQFCAFFNICX-IBGZPJMESA-N
Max Developmental Stage:	Discontinued
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD4479

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	74
0.1-0.2	462
0.2-0.3	1224
0.3-0.4	3867
0.4-0.5	15790
0.5-0.6	8567
0.6-0.7	847
0.7-0.8	58
0.8-0.85	0
0.85-0.9	1
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	0.8943	NPC246913
Intermediate Similarity	0.748	NPC190663
Intermediate Similarity	0.748	NPC80150
Intermediate Similarity	0.7462	NPC47667
Intermediate Similarity	0.7462	NPC4974
Intermediate Similarity	0.746	NPC310467
Intermediate Similarity	0.7442	NPC35996
Intermediate Similarity	0.7414	NPC12730
Intermediate Similarity	0.7381	NPC169328
Intermediate Similarity	0.7377	NPC319579

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Drug Structure

NPD4479 OpenBabel08211705262D 28 30 0 0 1 0 0 0 0 0999 V2000 5.1962 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8895 -0.3241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1428 -4.2474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1464 0.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1482 -4.1429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6816 -1.3023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7305 -3.4384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1953 0.0360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2585 -3.2293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -2.0000 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 4.3301 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7305 -1.6113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3238 -2.5248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9874 -0.9422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3293 -2.4203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1214 -1.4422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -1.5000 0.0000 C 0 0 1 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 0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 1.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 2 13 1 0 0 0 0 3 5 2 0 0 0 0 3 7 1 0 0 0 0 4 6 2 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 7 14 2 0 0 0 0 8 15 2 0 0 0 0 9 16 2 0 0 0 0 10 17 2 0 0 0 0 11 13 1 0 0 0 0 12 18 1 0 0 0 0 12 26 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 15 17 1 0 0 0 0 16 18 1 0 0 0 0 17 18 1 0 0 0 0 19 11 1 6 0 0 0 19 20 1 0 0 0 0 19 22 1 0 0 0 0 20 23 2 0 0 0 0 20 24 1 0 0 0 0 21 22 2 3 0 0 0 21 25 1 0 0 0 0 21 26 1 0 0 0 0 24 27 1 0 0 0 0 25 28 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB009090
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	353.16
ALogP	0.8781
MLogP	3.22
XLogP	7.464
HDA	5
HBD	2
Rotatable Bonds	11
TPSA	79.12
RO5 Violation	1