NPASS drugs

Drug Information

Drug ID:	NPD7852
Drug Name:
Molecular Formula:	C34H29FO9
Canonical SMILES:	CCc1cc(c(cc1OCCCOc1ccc2c(c1CCC(=O)O)oc1c(c2=O)cc(cc1)C(=O)O)O)c1ccc(cc1)F
Standard InCHI:	InChI=1S/C34H29FO9/c1-2-19-16-25(20-4-7-22(35)8-5-20)27(36)18-30(19)43-15-3-14-42-28-12-9-24-32(39)26-17-21(34(40)41)6-11-29(26)44-33(24)23(28)10-13-31(37)38/h4-9,11-12,16-18,36H,2-3,10,13-15H2,1H3,(H,37,38)(H,40,41)
Standard InCHIKey:	DCTKEJXAVFAMFK-UHFFFAOYSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD7852

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	302
0.1-0.2	1296
0.2-0.3	2366
0.3-0.4	5922
0.4-0.5	7423
0.5-0.6	2904
0.6-0.7	4608
0.7-0.8	4165
0.8-0.85	1511
0.85-0.9	344
0.9-0.95	49
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	0.9241	NPC318527
High Similarity	0.9241	NPC324358
High Similarity	0.9241	NPC323627
High Similarity	0.9241	NPC322459
High Similarity	0.9182	NPC105584
High Similarity	0.9182	NPC15815
High Similarity	0.9125	NPC121647
High Similarity	0.9125	NPC195136
High Similarity	0.9125	NPC98023
High Similarity	0.9125	NPC226462

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Drug Structure

NPD7852 OpenBabel08211712032D 47 51 0 0 0 0 0 0 0 0999 V2000 6.0622 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9282 -4.0000 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 8.6603 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5263 -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 9.5263 0.5000 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 1.7321 2.0000 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 -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 0.8660 -1.5000 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 4.3301 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7942 -2.5000 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 6.0622 -1.5000 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 8.6603 -1.0000 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 10.3923 0.0000 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 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 6.9282 -1.0000 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 -0.8660 0.5000 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 0.8660 -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 -3.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2583 0.5000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.9282 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -3.0000 0.0000 O 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 -0.0000 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 1.5000 0.0000 O 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 5.1962 -3.0000 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 6.0622 0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -4.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 2.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 19 1 0 0 0 0 3 14 1 0 0 0 0 3 15 1 0 0 0 0 4 7 1 0 0 0 0 4 20 2 0 0 0 0 5 8 2 0 0 0 0 5 20 1 0 0 0 0 6 11 2 0 0 0 0 6 21 1 0 0 0 0 7 22 2 0 0 0 0 8 22 1 0 0 0 0 9 12 2 0 0 0 0 9 24 1 0 0 0 0 10 13 1 0 0 0 0 10 23 1 0 0 0 0 11 29 1 0 0 0 0 12 28 1 0 0 0 0 13 31 1 0 0 0 0 14 42 1 0 0 0 0 15 43 1 0 0 0 0 16 19 2 0 0 0 0 16 25 1 0 0 0 0 17 21 2 0 0 0 0 17 26 1 0 0 0 0 18 27 1 0 0 0 0 18 30 2 0 0 0 0 19 30 1 0 0 0 0 20 25 1 0 0 0 0 21 34 1 0 0 0 0 22 35 1 0 0 0 0 23 28 2 0 0 0 0 23 33 1 0 0 0 0 24 32 1 0 0 0 0 24 33 2 0 0 0 0 25 27 2 0 0 0 0 26 29 2 0 0 0 0 26 32 1 0 0 0 0 27 36 1 0 0 0 0 28 42 1 0 0 0 0 29 44 1 0 0 0 0 30 43 1 0 0 0 0 31 37 2 0 0 0 0 31 38 1 0 0 0 0 32 39 2 0 0 0 0 33 44 1 0 0 0 0 34 40 2 0 0 0 0 34 41 1 0 0 0 0 36 45 1 0 0 0 0 38 46 1 0 0 0 0 41 47 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNC003683
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	192617
ChEBI
CAS Number

Drug Properties

Molecular Weight	600.18
ALogP	-1.047
MLogP	4.1
XLogP	6.024
HDA	5
HBD	3
Rotatable Bonds	17
TPSA	139.59
RO5 Violation	2