NPASS drugs

Drug Information

Drug ID:	NPD3540
Drug Name:	Briciclib
Molecular Formula:	C19H23O10PS
Canonical SMILES:	COc1cc(OC)c(c(c1)OC)/C=C/S(=O)(=O)Cc1ccc(c(c1)OP(=O)(O)O)OC
Standard InCHI:	InChI=1S/C19H23O10PS/c1-25-14-10-17(27-3)15(18(11-14)28-4)7-8-31(23,24)12-13-5-6-16(26-2)19(9-13)29-30(20,21)22/h5-11H,12H2,1-4H3,(H2,20,21,22)/b8-7+
Standard InCHIKey:	LXENKEWVEVKKGV-BQYQJAHWSA-N
Max Developmental Stage:	Phase 1
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD3540

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	331
0.1-0.2	1565
0.2-0.3	5620
0.3-0.4	8914
0.4-0.5	2521
0.5-0.6	5106
0.6-0.7	5704
0.7-0.8	1092
0.8-0.85	37
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	0.8244	NPC123948
Intermediate Similarity	0.8195	NPC475961
Intermediate Similarity	0.8195	NPC254625
Intermediate Similarity	0.8175	NPC105925
Intermediate Similarity	0.8175	NPC82483
Intermediate Similarity	0.8175	NPC299584
Intermediate Similarity	0.8175	NPC265483
Intermediate Similarity	0.8148	NPC75713
Intermediate Similarity	0.8116	NPC214406
Intermediate Similarity	0.8116	NPC78974

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Drug Structure

NPD3540 OpenBabel08211703112D 33 34 0 0 0 0 0 0 0 0999 V2000 9.6962 0.4019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 0.4019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2321 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3660 -1.0981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3660 -2.0981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0981 0.9019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9641 -0.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 -1.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -1.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9641 0.4019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2321 -0.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 -1.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2321 0.4019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0981 -1.0981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6340 -3.0981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 -3.4641 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8301 0.9019 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.7321 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3660 0.9019 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0981 -2.0981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.0000 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 -2.5981 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 -0.8660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 25 1 0 0 0 0 2 26 1 0 0 0 0 3 27 1 0 0 0 0 4 28 1 0 0 0 0 5 6 2 0 0 0 0 5 13 1 0 0 0 0 6 16 1 0 0 0 0 7 8 2 0 0 0 0 7 15 1 0 0 0 0 8 31 1 0 0 0 0 9 13 2 0 0 0 0 9 19 1 0 0 0 0 10 14 2 0 0 0 0 10 17 1 0 0 0 0 11 14 1 0 0 0 0 11 18 2 0 0 0 0 12 13 1 0 0 0 0 12 31 1 0 0 0 0 14 25 1 0 0 0 0 15 17 2 0 0 0 0 15 18 1 0 0 0 0 16 19 2 0 0 0 0 16 26 1 0 0 0 0 17 27 1 0 0 0 0 18 28 1 0 0 0 0 19 29 1 0 0 0 0 20 30 1 0 0 0 0 20 32 1 0 0 0 0 21 30 1 0 0 0 0 21 33 1 0 0 0 0 22 30 2 0 0 0 0 23 31 2 0 0 0 0 24 31 2 0 0 0 0 29 30 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB008181
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	474.07
ALogP	-1.0701
MLogP	2.23
XLogP	1.116
HDA	5
HBD	2
Rotatable Bonds	16
TPSA	156.01
RO5 Violation	0