NPASS drugs

Drug Information

Drug ID:	NPD6978
Drug Name:	(7S)-Hydroxyl-Staurosporine
Molecular Formula:	C28H26N4O4
Canonical SMILES:	CN[C@@H]1C[C@H]2O[C@]([C@@H]1OC)(C)n1c3ccccc3c3c1c1n2c2ccccc2c1c1c3[C@@H](N=C1O)O
Standard InCHI:	InChI=1S/C28H26N4O4/c1-28-25(35-3)15(29-2)12-18(36-28)31-16-10-6-4-8-13(16)19-21-22(27(34)30-26(21)33)20-14-9-5-7-11-17(14)32(28)24(20)23(19)31/h4-11,15,18,25,27,29,34H,12H2,1-3H3,(H,30,33)/t15-,18-,25-,27+,28+/m1/s1
Standard InCHIKey:	PBCZSGKMGDDXIJ-KRUBCLEUSA-N
Max Developmental Stage:	Phase 2
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD6978

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	365
0.1-0.2	1759
0.2-0.3	9674
0.3-0.4	13141
0.4-0.5	2851
0.5-0.6	1898
0.6-0.7	1096
0.7-0.8	98
0.8-0.85	4
0.85-0.9	2
0.9-0.95	0
0.95-1	2

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	0.99	NPC313884
High Similarity	0.99	NPC98371
High Similarity	0.8545	NPC263937
High Similarity	0.8545	NPC94428
Intermediate Similarity	0.8496	NPC107836
Intermediate Similarity	0.8284	NPC195314
Intermediate Similarity	0.823	NPC45048
Intermediate Similarity	0.8189	NPC279589
Intermediate Similarity	0.7926	NPC294620
Intermediate Similarity	0.7842	NPC1203

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Drug Structure

NPD6978 OpenBabel08211711352D 39 46 0 0 1 0 0 0 0 0999 V2000 -0.7931 -1.0036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4359 3.5159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4816 0.1395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9876 2.6211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3245 0.2854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9874 1.6588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9082 -0.3003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1549 3.1021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0254 0.9387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1545 1.1780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1928 -0.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1598 0.9511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3215 2.6214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3100 1.0064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4070 0.9830 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3213 1.6591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8938 0.4207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4882 0.4880 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3446 2.6217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0110 1.6598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1779 3.1028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0108 2.6220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3448 1.6594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1782 1.1787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7853 0.5598 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3777 4.0435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7253 3.2656 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6903 0.0001 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7929 1.9153 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3341 4.1441 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4884 1.1784 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1784 0.4884 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7025 4.7932 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7123 3.0560 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7548 0.8393 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 -1.7932 2.0471 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0141 5.7528 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3873 3.8059 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 29 1 0 0 0 0 3 35 1 0 0 0 0 4 6 2 0 0 0 0 4 8 1 0 0 0 0 5 7 2 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 8 13 2 0 0 0 0 9 14 2 0 0 0 0 10 16 2 0 0 0 0 11 17 2 0 0 0 0 12 15 1 0 0 0 0 13 16 1 0 0 0 0 13 19 1 0 0 0 0 14 17 1 0 0 0 0 14 20 1 0 0 0 0 15 25 1 0 0 0 0 15 29 1 6 0 0 0 16 31 1 0 0 0 0 17 32 1 0 0 0 0 18 12 1 1 0 0 0 18 31 1 0 0 0 0 18 36 1 0 0 0 0 19 21 2 0 0 0 0 19 23 1 0 0 0 0 20 22 2 0 0 0 0 20 24 1 0 0 0 0 21 22 1 0 0 0 0 21 26 1 0 0 0 0 22 27 1 0 0 0 0 23 24 2 0 0 0 0 23 31 1 0 0 0 0 24 32 1 0 0 0 0 25 28 1 6 0 0 0 25 35 1 0 0 0 0 26 30 2 0 0 0 0 26 33 1 0 0 0 0 27 30 1 0 0 0 0 27 34 1 6 0 0 0 28 1 1 1 0 0 0 28 32 1 0 0 0 0 28 36 1 0 0 0 0 29 37 1 0 0 0 0 33 38 1 0 0 0 0 34 39 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	482.20
ALogP	-1.6477
MLogP	3.66
XLogP	3.882
HDA	8
HBD	3
Rotatable Bonds	7
TPSA	93.17
RO5 Violation	0