NPASS drugs

Drug Information

Drug ID:	NPD7874
Drug Name:	Valrubicin
Molecular Formula:	C34H36F3NO13
Canonical SMILES:	CCCCC(=O)OCC(=O)[C@@]1(O)C[C@H](O[C@@H]2O[C@@H](C)[C@H]([C@H](C2)N=C(C(F)(F)F)O)O)c2c(C1)c(O)c1c(c2O)C(=O)c2c(C1=O)cccc2OC
Standard InCHI:	InChI=1S/C34H36F3NO13/c1-4-5-9-21(40)49-13-20(39)33(47)11-16-24(19(12-33)51-22-10-17(27(41)14(2)50-22)38-32(46)34(35,36)37)31(45)26-25(29(16)43)28(42)15-7-6-8-18(48-3)23(15)30(26)44/h6-8,14,17,19,22,27,41,43,45,47H,4-5,9-13H2,1-3H3,(H,38,46)/t14-,17-,19-,22-,27+,33-/m0/s1
Standard InCHIKey:	ZOCKGBMQLCSHFP-KQRAQHLDSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD7874

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	235
0.1-0.2	1070
0.2-0.3	2550
0.3-0.4	5999
0.4-0.5	6809
0.5-0.6	5167
0.6-0.7	6201
0.7-0.8	2740
0.8-0.85	108
0.85-0.9	6
0.9-0.95	5
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	0.9105	NPC261012
High Similarity	0.9105	NPC109403
High Similarity	0.9105	NPC314738
High Similarity	0.9	NPC316412
High Similarity	0.9	NPC315351
High Similarity	0.8974	NPC315889
High Similarity	0.8953	NPC42286
High Similarity	0.8918	NPC314941
High Similarity	0.8808	NPC313274
High Similarity	0.875	NPC315253

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Drug Structure

NPD7874 OpenBabel08211712032D 56 60 0 0 1 0 0 0 0 0999 V2000 -3.0179 -8.4674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0520 -8.7262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3449 -8.0191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 3.0000 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 2.5981 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6037 -7.0532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -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 -0.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4483 -4.6730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 -1.5000 0.0000 C 0 0 1 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 -3.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7321 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -1.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7071 -3.7071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8966 -6.3461 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 1.7321 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -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 0.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 -2.5000 0.0000 C 0 0 2 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 1.7321 -1.0000 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 0.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -3.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.3301 -5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8301 -6.3660 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.3301 -5.5000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -6.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -4.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6730 -3.4483 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0694 -6.6049 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 3.4641 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -1.5000 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 -0.8660 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 -4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9239 -3.3827 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1554 -5.3801 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 -2.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -1.0000 0.0000 H 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 -6.0622 -4.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7172 -2.7739 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 3 48 1 0 0 0 0 4 5 1 0 0 0 0 5 9 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 7 15 1 0 0 0 0 8 18 2 0 0 0 0 9 21 1 0 0 0 0 10 17 1 0 0 0 0 10 22 1 0 0 0 0 11 16 1 0 0 0 0 11 33 1 0 0 0 0 12 19 1 0 0 0 0 12 33 1 0 0 0 0 13 20 1 0 0 0 0 13 49 1 0 0 0 0 14 2 1 6 0 0 0 14 27 1 0 0 0 0 14 50 1 0 0 0 0 15 23 2 0 0 0 0 15 28 1 0 0 0 0 16 24 1 0 0 0 0 16 29 2 0 0 0 0 17 27 1 0 0 0 0 17 38 1 6 0 0 0 18 23 1 0 0 0 0 18 48 1 0 0 0 0 19 24 1 0 0 0 0 19 51 1 6 0 0 0 20 39 2 0 0 0 0 21 40 2 0 0 0 0 21 49 1 0 0 0 0 22 50 1 0 0 0 0 22 51 1 1 0 0 0 23 30 1 0 0 0 0 24 31 2 0 0 0 0 25 26 2 0 0 0 0 25 28 1 0 0 0 0 25 29 1 0 0 0 0 26 30 1 0 0 0 0 26 31 1 0 0 0 0 27 41 1 6 0 0 0 28 42 2 0 0 0 0 29 43 1 0 0 0 0 30 44 2 0 0 0 0 31 45 1 0 0 0 0 32 34 1 0 0 0 0 32 38 2 3 0 0 0 32 46 1 0 0 0 0 33 20 1 1 0 0 0 33 47 1 0 0 0 0 34 35 1 0 0 0 0 34 36 1 0 0 0 0 34 37 1 0 0 0 0 41 52 1 0 0 0 0 43 53 1 0 0 0 0 45 54 1 0 0 0 0 46 55 1 0 0 0 0 47 56 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DAP000650
DrugBank	DB00385
ChEMBL	CHEMBL1096885
IUPHAR/BPS
PharmaGKB	PA164748616
KEGG Drug
PubChem CID
ChEBI	135876
CAS Number	56124-62-0

Drug Properties

Molecular Weight	723.21
ALogP	-2.8852
MLogP	3.33
XLogP	1.053
HDA	11
HBD	5
Rotatable Bonds	23
TPSA	218.71
RO5 Violation	2