NPASS drugs

Drug Information

Drug ID:	NPD7701
Drug Name:	nemorubicin
Molecular Formula:	C32H37NO13
Canonical SMILES:	CO[C@H]1OCCN(C1)[C@H]1C[C@@H](O[C@H]([C@H]1O)C)O[C@H]1C[C@@](O)(Cc2c1c(O)c1c(c2O)C(=O)c2c(C1=O)c(OC)ccc2)C(=O)CO
Standard InCHI:	InChI=1S/C32H37NO13/c1-14-27(36)17(33-7-8-44-22(12-33)43-3)9-21(45-14)46-19-11-32(41,20(35)13-34)10-16-24(19)31(40)26-25(29(16)38)28(37)15-5-4-6-18(42-2)23(15)30(26)39/h4-6,14,17,19,21-22,27,34,36,38,40-41H,7-13H2,1-3H3/t14-,17-,19-,21-,22-,27+,32-/m0/s1
Standard InCHIKey:	CTMCWCONSULRHO-UHQPFXKFSA-N
Max Developmental Stage:	Phase 2
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD7701

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	238
0.1-0.2	1090
0.2-0.3	2508
0.3-0.4	6213
0.4-0.5	6585
0.5-0.6	4954
0.6-0.7	6430
0.7-0.8	2735
0.8-0.85	127
0.85-0.9	0
0.9-0.95	10
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	0.9409	NPC313274
High Similarity	0.9368	NPC315889
High Similarity	0.9312	NPC314941
High Similarity	0.9251	NPC42286
High Similarity	0.9202	NPC109403
High Similarity	0.9202	NPC314738
High Similarity	0.9202	NPC261012
High Similarity	0.9128	NPC315253
High Similarity	0.9096	NPC316412
High Similarity	0.9096	NPC315351

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Drug Structure

NPD7701 OpenBabel08211712032D 51 56 0 0 1 0 0 0 0 0999 V2000 -3.4641 4.0000 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 -8.6603 1.0000 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 -5.1962 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 -0.5000 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 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 -6.0622 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 3.8660 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 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 -4.3301 1.5000 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 0.5000 3.8660 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 -6.9282 1.0000 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 -0.0000 3.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.1962 1.0000 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 2.0000 4.7321 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 4.7321 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 -0.5000 3.8660 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 -7.7942 1.5000 0.0000 O 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 -2.5981 2.5000 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 3.0000 4.7321 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 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 -0.8660 -1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 3.8660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 42 1 0 0 0 0 3 43 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 5 15 1 0 0 0 0 6 18 2 0 0 0 0 7 8 1 0 0 0 0 7 33 1 0 0 0 0 8 44 1 0 0 0 0 9 21 1 0 0 0 0 10 16 1 0 0 0 0 10 32 1 0 0 0 0 11 19 1 0 0 0 0 11 32 1 0 0 0 0 12 22 1 0 0 0 0 12 33 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 27 1 0 0 0 0 14 45 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 9 1 6 0 0 0 17 27 1 0 0 0 0 17 33 1 0 0 0 0 18 23 1 0 0 0 0 18 42 1 0 0 0 0 19 24 1 0 0 0 0 19 46 1 1 0 0 0 20 35 2 0 0 0 0 21 45 1 0 0 0 0 21 46 1 1 0 0 0 22 43 1 6 0 0 0 22 44 1 0 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 36 1 6 0 0 0 28 37 2 0 0 0 0 29 38 1 0 0 0 0 30 39 2 0 0 0 0 31 40 1 0 0 0 0 32 20 1 6 0 0 0 32 41 1 0 0 0 0 34 47 1 0 0 0 0 36 48 1 0 0 0 0 38 49 1 0 0 0 0 40 50 1 0 0 0 0 41 51 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB015003
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	643.23
ALogP	-3.6946
MLogP	3.44
XLogP	-1.895
HDA	11
HBD	5
Rotatable Bonds	15
TPSA	201.75
RO5 Violation	1