NPASS drugs

Drug Information

Drug ID:	NPD4780
Drug Name:
Molecular Formula:	C21H32N4O6
Canonical SMILES:	O=C([C@@H]1CO1)CCCCC[C@@H]1N=C(O)C(C)N=C(O)[C@@H](N=C([C@@H]2N(C1=O)CCC2)O)C
Standard InCHI:	"InChI=1S/C21H32N4O6/c1-12-18(27)22-13(2)19(28)24-14(7-4-3-5-9-16(26)17-11-31-17)21(30)25-10-6-8-15(25)20(29)23-12/h12-15,17H,3-11H2,1-2H3,(H,22,27)(H,23,29)(H,24,28)/t12-,13?,14-,15+,17-/m0/s1"
Standard InCHIKey:	GNYCTMYOHGBSBI-LFLYSQGHSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD4780

Similarity is measured using the Tanimoto coefficient (Tc) , which compares the binary fingerprints of two molecules. Tc is calculated as the intersection divided by the union of '1' bits in the fingerprints, ranging from 0 to 1, with 1 indicating highest similarity.
Tanimoto coefficient is calculated based on PubChem 881-bit substructure fingerprints.

Range	Similarity Score Range
0-0.1	102435
0.1-0.2	106733
0.2-0.3	2376
0.3-0.4	170
0.4-0.5	14
0.5-0.6	5
0.6-0.7	1
0.7-0.8	0
0.8-0.85	0
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Similar Natural Products

High Similarity: Tc>=0.85; Intermediate Similarity: 0.7 <= Tc < 0.85; Remote Similarity: 0.5 <= Tc < 0.7

Similarity Level	Similarity Score	Natural Product ID
Remote Similarity	0.6377	NPC248283
Remote Similarity	0.5094	NPC161774
Remote Similarity	0.5094	NPC256312
Remote Similarity	0.5094	NPC266888
Remote Similarity	0.5094	NPC10529
Remote Similarity	0.5094	NPC33707

Drug Structure

NPD4780 OpenBabel08211705272D 34 36 0 0 1 0 0 0 0 0999 V2000 -4.1980 0.6072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1248 4.1980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6907 3.3496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7247 3.0908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9495 4.3155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3364 -1.5827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4659 2.1248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6581 -1.4781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9154 4.5743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7431 -0.6691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6225 1.9354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2321 0.8660 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8660 3.2321 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.5000 1.8660 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8660 -0.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.6225 3.8672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3637 2.9013 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.2321 1.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 3.2321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7321 2.7321 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7321 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.7321 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 5.5884 4.1260 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1980 2.1248 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6072 4.1980 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1248 -1.4659 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4659 0.6072 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6566 2.1942 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9051 1.4177 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3143 4.9051 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0908 -1.7247 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 13 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 4 7 1 0 0 0 0 5 9 1 0 0 0 0 6 8 1 0 0 0 0 6 10 1 0 0 0 0 9 16 1 0 0 0 0 10 25 1 0 0 0 0 11 17 1 0 0 0 0 11 31 1 0 0 0 0 12 1 1 1 0 0 0 12 18 1 0 0 0 0 12 23 1 0 0 0 0 13 19 1 0 0 0 0 13 22 1 0 0 0 0 14 7 1 1 0 0 0 14 21 1 0 0 0 0 14 24 1 0 0 0 0 15 8 1 6 0 0 0 15 20 1 0 0 0 0 15 25 1 0 0 0 0 16 26 2 0 0 0 0 17 16 1 6 0 0 0 17 31 1 0 0 0 0 18 22 2 3 0 0 0 18 27 1 0 0 0 0 19 24 2 3 0 0 0 19 28 1 0 0 0 0 20 23 2 3 0 0 0 20 29 1 0 0 0 0 21 25 1 0 0 0 0 21 30 2 0 0 0 0 27 32 1 0 0 0 0 28 33 1 0 0 0 0 29 34 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DPR000140
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	23724535
ChEBI
CAS Number

Drug Properties

Molecular Weight	436.23
ALogP	-3.6504
MLogP	2.67
XLogP	-0.043
HDA	10
HBD	3
Rotatable Bonds	12
TPSA	147.68
RO5 Violation	0