NPASS drugs

Drug Information

Drug ID:	NPD7697
Drug Name:	Pirarubicin
Molecular Formula:	C32H37NO12
Canonical SMILES:	OCC(=O)[C@@]1(O)C[C@H](O[C@H]2C[C@H](N)[C@@H]([C@@H](O2)C)O[C@@H]2CCCCO2)c2c(C1)c(O)c1c(c2O)C(=O)c2c(C1=O)cccc2OC
Standard InCHI:	InChI=1S/C32H37NO12/c1-14-31(45-21-8-3-4-9-42-21)17(33)10-22(43-14)44-19-12-32(40,20(35)13-34)11-16-24(19)30(39)26-25(28(16)37)27(36)15-6-5-7-18(41-2)23(15)29(26)38/h5-7,14,17,19,21-22,31,34,37,39-40H,3-4,8-13,33H2,1-2H3/t14-,17-,19-,21+,22-,31+,32-/m0/s1
Standard InCHIKey:	KMSKQZKKOZQFFG-YXRRJAAWSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	DrugBank

Structural Similarity Between NPASS Natural Products and NPD7697

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	234
0.1-0.2	1115
0.2-0.3	2489
0.3-0.4	6136
0.4-0.5	6701
0.5-0.6	4790
0.6-0.7	5951
0.7-0.8	3328
0.8-0.85	127
0.85-0.9	14
0.9-0.95	0
0.95-1	5

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	0.9724	NPC109403
High Similarity	0.9724	NPC314738
High Similarity	0.9724	NPC261012
High Similarity	0.9613	NPC315351
High Similarity	0.9613	NPC316412
High Similarity	0.8989	NPC313274
High Similarity	0.8958	NPC315889
High Similarity	0.8901	NPC314941
High Similarity	0.8836	NPC42286
High Similarity	0.8731	NPC315253

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Drug Structure

NPD7697 OpenBabel08211712032D 51 56 0 0 1 0 0 0 0 0999 V2000 5.1962 1.0000 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 7.7942 2.5000 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 -4.3301 -1.5000 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 -4.3301 -0.5000 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 6.9282 1.0000 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 -2.0000 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 2.5981 -3.2321 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 -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 1 0 0 0 0 0 0 0 0 0 3.0981 -2.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 2.5000 0.0000 C 0 0 2 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 -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 -0.8660 -0.5000 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 0.0000 -2.0000 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 -0.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 2.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5981 -1.5000 0.0000 C 0 0 2 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 3.0981 -4.0981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0981 -2.3660 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 -1.7321 1.0000 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 3.5981 -1.5000 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 6.0622 1.5000 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 5.1962 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 4.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 4.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -4.9641 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -3.5000 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 4.0981 -0.6340 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 41 1 0 0 0 0 3 4 1 0 0 0 0 3 8 1 0 0 0 0 4 9 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 6 15 1 0 0 0 0 7 18 2 0 0 0 0 8 21 1 0 0 0 0 9 42 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 32 1 0 0 0 0 12 19 1 0 0 0 0 12 32 1 0 0 0 0 13 20 1 0 0 0 0 13 34 1 0 0 0 0 14 1 1 6 0 0 0 14 31 1 0 0 0 0 14 43 1 0 0 0 0 15 23 2 0 0 0 0 15 27 1 0 0 0 0 16 24 1 0 0 0 0 16 28 2 0 0 0 0 17 31 1 0 0 0 0 17 33 1 6 0 0 0 18 23 1 0 0 0 0 18 41 1 0 0 0 0 19 24 1 0 0 0 0 19 44 1 1 0 0 0 20 35 2 0 0 0 0 21 42 1 0 0 0 0 21 45 1 6 0 0 0 22 43 1 0 0 0 0 22 44 1 1 0 0 0 23 29 1 0 0 0 0 24 30 2 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 25 28 1 0 0 0 0 26 29 1 0 0 0 0 26 30 1 0 0 0 0 27 36 2 0 0 0 0 28 37 1 0 0 0 0 29 38 2 0 0 0 0 30 39 1 0 0 0 0 31 45 1 6 0 0 0 32 20 1 6 0 0 0 32 40 1 0 0 0 0 33 46 1 0 0 0 0 33 47 1 0 0 0 0 34 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 M END $$$$

External Identifiers

TTD
DrugBank	DB11616
ChEMBL	CHEMBL2354444
IUPHAR/BPS
PharmaGKB
KEGG Drug	D01885
PubChem CID
ChEBI	94770
CAS Number	72496-41-4

Drug Properties

Molecular Weight	627.23
ALogP	-4.9869
MLogP	3.55
XLogP	-0.741
HDA	10
HBD	5
Rotatable Bonds	14
TPSA	204.3
RO5 Violation	0