NPASS drugs

Drug Information

Drug ID:	NPD7870
Drug Name:	Berubicin Hydrochloride
Molecular Formula:	C34H35NO11.ClH
Canonical SMILES:	OCC(=O)[C@@]1(O)C[C@H](O[C@H]2C[C@H](N)[C@@H]([C@@H](O2)C)OCc2ccccc2)c2c(C1)c(O)c1c(c2O)C(=O)c2c(C1=O)cccc2OC.Cl
Standard InCHI:	InChI=1S/C34H35NO11.ClH/c1-16-33(44-15-17-7-4-3-5-8-17)20(35)11-24(45-16)46-22-13-34(42,23(37)14-36)12-19-26(22)32(41)28-27(30(19)39)29(38)18-9-6-10-21(43-2)25(18)31(28)40;/h3-10,16,20,22,24,33,36,39,41-42H,11-15,35H2,1-2H3;1H/t16-,20-,22-,24-,33+,34-;/m0./s1
Standard InCHIKey:	GPMIHHFZKBVWAZ-LMMKTYIZSA-N
Max Developmental Stage:	Phase 2
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD7870

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	1133
0.2-0.3	2520
0.3-0.4	6243
0.4-0.5	6739
0.5-0.6	4714
0.6-0.7	5969
0.7-0.8	3218
0.8-0.85	106
0.85-0.9	8
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	0.967	NPC109403
High Similarity	0.967	NPC314738
High Similarity	0.967	NPC261012
High Similarity	0.956	NPC315351
High Similarity	0.956	NPC316412
High Similarity	0.8842	NPC313274
High Similarity	0.8814	NPC315889
High Similarity	0.8789	NPC42286
High Similarity	0.8756	NPC314941
High Similarity	0.8593	NPC315253

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Drug Structure

NPD7870 OpenBabel08211712032D 53 57 0 0 1 0 0 0 0 0999 V2000 4.8301 -9.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1603 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -10.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -9.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 -11.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7583 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 -9.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -10.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7583 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8923 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8301 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1603 -7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4282 -7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -8.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 -9.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8301 -8.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2321 -9.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8923 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1603 -6.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 -6.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.0263 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4282 -6.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.7942 -8.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6962 -6.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.0263 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2942 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0263 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1603 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8923 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0263 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1603 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2942 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 -7.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.2942 -8.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.0981 -6.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.2942 -9.7321 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2942 -9.7321 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.7583 -5.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.8923 -6.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2942 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4282 -4.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7942 -8.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1603 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 -8.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6962 -7.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5622 -6.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0865 -1.4824 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -6.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 -5.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2942 -9.7321 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7583 -6.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4282 -3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7942 -8.8660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 43 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 4 7 1 0 0 0 0 5 8 2 0 0 0 0 6 9 2 0 0 0 0 6 10 1 0 0 0 0 7 17 2 0 0 0 0 8 17 1 0 0 0 0 9 18 1 0 0 0 0 10 21 2 0 0 0 0 11 20 1 0 0 0 0 11 24 1 0 0 0 0 12 19 1 0 0 0 0 12 34 1 0 0 0 0 13 22 1 0 0 0 0 13 34 1 0 0 0 0 14 23 1 0 0 0 0 14 36 1 0 0 0 0 15 17 1 0 0 0 0 15 44 1 0 0 0 0 16 1 1 1 0 0 0 16 33 1 0 0 0 0 16 45 1 0 0 0 0 18 25 2 0 0 0 0 18 29 1 0 0 0 0 19 26 1 0 0 0 0 19 30 2 0 0 0 0 20 33 1 0 0 0 0 20 35 1 1 0 0 0 21 25 1 0 0 0 0 21 43 1 0 0 0 0 22 26 1 0 0 0 0 22 46 1 6 0 0 0 23 37 2 0 0 0 0 24 45 1 0 0 0 0 24 46 1 6 0 0 0 25 31 1 0 0 0 0 26 32 2 0 0 0 0 27 28 2 0 0 0 0 27 29 1 0 0 0 0 27 30 1 0 0 0 0 28 31 1 0 0 0 0 28 32 1 0 0 0 0 29 38 2 0 0 0 0 30 39 1 0 0 0 0 31 40 2 0 0 0 0 32 41 1 0 0 0 0 33 44 1 1 0 0 0 34 23 1 1 0 0 0 34 42 1 0 0 0 0 35 48 1 0 0 0 0 35 49 1 0 0 0 0 36 50 1 0 0 0 0 39 51 1 0 0 0 0 41 52 1 0 0 0 0 42 53 1 0 0 0 0 M END $$$$

External Identifiers

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

Drug Properties

Molecular Weight	633.22
ALogP	-4.101
MLogP	3.88
XLogP	1.319
HDA	9
HBD	5
Rotatable Bonds	15
TPSA	195.07
RO5 Violation	0