NPASS drugs

Drug Information

Drug ID:	NPD7435
Drug Name:	galarubicin
Molecular Formula:	C30H32FNO13
Canonical SMILES:	NCCC(=O)OCC(=O)[C@@]1(O)C[C@H](O[C@@H]2O[C@@H](C)[C@H]([C@H]([C@H]2F)O)O)c2c(C1)c(O)c1c(c2O)C(=O)c2c(C1=O)cccc2OC
Standard InCHI:	InChI=1S/C30H32FNO13/c1-11-23(35)28(40)22(31)29(44-11)45-15-9-30(41,16(33)10-43-17(34)6-7-32)8-13-19(15)27(39)21-20(25(13)37)24(36)12-4-3-5-14(42-2)18(12)26(21)38/h3-5,11,15,22-23,28-29,35,37,39-41H,6-10,32H2,1-2H3/t11-,15-,22+,23+,28-,29-,30-/m0/s1
Standard InCHIKey:	CKXIPXAIFMTQCS-LRDUUELOSA-N
Max Developmental Stage:	Discontinued
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD7435

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	244
0.1-0.2	1159
0.2-0.3	2476
0.3-0.4	5715
0.4-0.5	6808
0.5-0.6	4853
0.6-0.7	5476
0.7-0.8	3957
0.8-0.85	180
0.85-0.9	17
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	0.9402	NPC109403
High Similarity	0.9402	NPC314738
High Similarity	0.9402	NPC261012
High Similarity	0.9293	NPC316412
High Similarity	0.9293	NPC315351
High Similarity	0.8737	NPC42286
High Similarity	0.8723	NPC314672
High Similarity	0.8667	NPC315889
High Similarity	0.8656	NPC313452
High Similarity	0.8626	NPC478021

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Drug Structure

NPD7435 OpenBabel08211712022D 52 56 0 0 1 0 0 0 0 0999 V2000 0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 7.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0981 -1.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0981 -1.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -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 -4.0981 -1.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -0.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.1962 4.0000 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 5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 1.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.0981 -1.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5981 -2.2321 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 -2.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 2.5000 0.0000 C 0 0 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 0.8660 1.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7321 0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.1962 3.0000 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 -3.4641 4.0000 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 1.7321 1.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0000 1.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5981 -0.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8660 2.5000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -7.5981 -2.2321 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -2.2321 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0981 -3.0981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 4.5000 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 2.5981 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0981 -1.3660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 6.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5981 -2.2321 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 -0.8660 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.5981 -2.2321 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0981 -3.0981 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 -0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 4.0000 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 -1.0981 -1.3660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 42 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 4 12 1 0 0 0 0 5 14 2 0 0 0 0 6 7 1 0 0 0 0 6 17 1 0 0 0 0 7 32 1 0 0 0 0 8 13 1 0 0 0 0 8 30 1 0 0 0 0 9 15 1 0 0 0 0 9 30 1 0 0 0 0 10 16 1 0 0 0 0 10 43 1 0 0 0 0 11 1 1 6 0 0 0 11 23 1 0 0 0 0 11 44 1 0 0 0 0 12 18 2 0 0 0 0 12 24 1 0 0 0 0 13 19 1 0 0 0 0 13 25 2 0 0 0 0 14 18 1 0 0 0 0 14 42 1 0 0 0 0 15 19 1 0 0 0 0 15 45 1 1 0 0 0 16 33 2 0 0 0 0 17 34 2 0 0 0 0 17 43 1 0 0 0 0 18 26 1 0 0 0 0 19 27 2 0 0 0 0 20 21 2 0 0 0 0 20 24 1 0 0 0 0 20 25 1 0 0 0 0 21 26 1 0 0 0 0 21 27 1 0 0 0 0 22 28 1 0 0 0 0 22 29 1 0 0 0 0 22 31 1 6 0 0 0 23 28 1 0 0 0 0 23 35 1 6 0 0 0 24 36 2 0 0 0 0 25 37 1 0 0 0 0 26 38 2 0 0 0 0 27 39 1 0 0 0 0 28 40 1 6 0 0 0 29 44 1 0 0 0 0 29 45 1 1 0 0 0 30 16 1 6 0 0 0 30 41 1 0 0 0 0 32 46 1 0 0 0 0 32 47 1 0 0 0 0 35 48 1 0 0 0 0 37 49 1 0 0 0 0 39 50 1 0 0 0 0 40 51 1 0 0 0 0 41 52 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB008216
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	633.19
ALogP	-3.7462
MLogP	3.11
XLogP	-2.103
HDA	11
HBD	6
Rotatable Bonds	18
TPSA	232.37
RO5 Violation	2