NPASS drugs

Drug Information

Drug ID:	NPD7809
Drug Name:
Molecular Formula:	C33H43FN10O6
Canonical SMILES:	NC(=N)NCCC[C@@H](C(=NCC(=N[C@H](C(=O)N=C([C@H](Cc1ccc(cc1)F)N)O)Cc1c[nH]c2c1cccc2)O)O)N=C([C@H]1NC[C@@H](C1)O)O
Standard InCHI:	InChI=1S/C33H43FN10O6/c34-20-9-7-18(8-10-20)12-23(35)29(47)44-32(50)27(13-19-15-39-24-5-2-1-4-22(19)24)42-28(46)17-41-30(48)25(6-3-11-38-33(36)37)43-31(49)26-14-21(45)16-40-26/h1-2,4-5,7-10,15,21,23,25-27,39-40,45H,3,6,11-14,16-17,35H2,(H,41,48)(H,42,46)(H,43,49)(H4,36,37,38)(H,44,47,50)/t21-,23+,25+,26+,27+/m1/s1
Standard InCHIKey:	PYBUXPIJUALBLW-RCNLLYRESA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD7809

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	276
0.1-0.2	1449
0.2-0.3	10995
0.3-0.4	13344
0.4-0.5	1762
0.5-0.6	1619
0.6-0.7	1039
0.7-0.8	365
0.8-0.85	32
0.85-0.9	9
0.9-0.95	0
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	0.8838	NPC320968
High Similarity	0.8832	NPC162860
High Similarity	0.875	NPC54744
High Similarity	0.8731	NPC54420
High Similarity	0.8724	NPC473376
High Similarity	0.8643	NPC478158
High Similarity	0.8622	NPC155143
High Similarity	0.8571	NPC475506
High Similarity	0.8515	NPC75634
Intermediate Similarity	0.8462	NPC64216

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Drug Structure

NPD7809 OpenBabel08211712032D 63 66 0 0 1 0 0 0 0 0999 V2000 7.4444 1.5276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1135 2.2707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7796 -2.9067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4662 1.7355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8045 3.2218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7796 -1.9067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0475 4.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8185 2.5933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8185 4.5933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6845 3.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9135 -3.4067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9135 2.5933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3776 2.5933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8090 -1.4013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3482 4.0878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6691 -0.7431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3776 -0.4067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0475 3.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2437 3.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6845 4.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1691 -1.6092 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.1572 2.6865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7796 3.0933 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.8263 3.4297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6456 -1.4067 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9135 -0.4067 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.3776 1.5933 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.2437 0.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6456 2.5933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5116 -1.9067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7796 0.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5116 1.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0475 -4.9067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5506 4.5933 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.7796 4.0933 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8185 -4.4067 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0475 -5.9067 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9135 -4.4067 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3263 4.2957 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3776 -1.4067 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2437 1.0933 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6456 -0.4067 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6456 1.5933 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5759 -2.5227 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1097 -0.4067 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5116 3.0933 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5116 -2.9067 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7796 1.0933 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5116 0.0933 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9135 4.5933 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6456 4.5933 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6845 -4.9067 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8185 -6.4067 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9135 -6.4067 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7796 -4.9067 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7331 5.2092 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2079 0.9781 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5704 -2.6272 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9757 0.0933 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5116 4.0933 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6456 -3.4067 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9135 1.5933 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 3 11 1 0 0 0 0 4 22 2 0 0 0 0 5 24 2 0 0 0 0 7 9 1 0 0 0 0 7 18 2 0 0 0 0 8 10 2 0 0 0 0 8 18 1 0 0 0 0 9 20 2 0 0 0 0 10 20 1 0 0 0 0 11 38 1 0 0 0 0 12 18 1 0 0 0 0 13 19 1 0 0 0 0 14 21 1 0 0 0 0 14 26 1 0 0 0 0 15 19 2 0 0 0 0 15 39 1 0 0 0 0 16 21 1 0 0 0 0 16 40 1 0 0 0 0 17 28 1 0 0 0 0 17 41 1 0 0 0 0 19 22 1 0 0 0 0 20 34 1 0 0 0 0 21 45 1 1 0 0 0 22 24 1 0 0 0 0 23 12 1 6 0 0 0 23 29 1 0 0 0 0 23 35 1 0 0 0 0 24 39 1 0 0 0 0 25 6 1 6 0 0 0 25 30 1 0 0 0 0 25 43 1 0 0 0 0 26 31 1 6 0 0 0 26 40 1 0 0 0 0 27 13 1 6 0 0 0 27 32 1 0 0 0 0 27 42 1 0 0 0 0 28 42 2 3 0 0 0 28 46 1 0 0 0 0 29 44 2 3 0 0 0 29 47 1 0 0 0 0 30 41 2 3 0 0 0 30 48 1 0 0 0 0 31 43 2 3 0 0 0 31 49 1 0 0 0 0 32 44 1 0 0 0 0 32 50 2 0 0 0 0 33 36 2 0 0 0 0 33 37 1 0 0 0 0 33 38 1 0 0 0 0 35 51 1 0 0 0 0 35 52 1 0 0 0 0 36 53 1 0 0 0 0 37 54 1 0 0 0 0 37 55 1 0 0 0 0 38 56 1 0 0 0 0 39 57 1 0 0 0 0 40 58 1 0 0 0 0 45 59 1 0 0 0 0 46 60 1 0 0 0 0 47 61 1 0 0 0 0 48 62 1 0 0 0 0 49 63 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNCL003099
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	177265
ChEBI
CAS Number

Drug Properties

Molecular Weight	694.34
ALogP	-4.7335
MLogP	3.22
XLogP	1.887
HDA	16
HBD	11
Rotatable Bonds	26
TPSA	283.4
RO5 Violation	3