NPASS drugs

Drug Information

Drug ID:	NPD6444
Drug Name:
Molecular Formula:	C26H14N8O7S
Canonical SMILES:	Cc1oc2nc1c1occ(n1)c1occ(n1)c1occ(n1)c1occ(c3nc(C4=NC(c5nc2c(C)o5)CS4)co3)n1
Standard InCHI:	InChI=1S/C26H14N8O7S/c1-9-17-24-30-14(6-39-24)21-28-12(4-37-21)19-27-11(3-35-19)20-29-13(5-36-20)22-31-15(7-38-22)26-32-16(8-42-26)23-33-18(10(2)40-23)25(34-17)41-9/h3-7,16H,8H2,1-2H3
Standard InCHIKey:	YVSQVYZBDXIXCC-UHFFFAOYSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD6444

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	870
0.1-0.2	13586
0.2-0.3	12883
0.3-0.4	2723
0.4-0.5	748
0.5-0.6	54
0.6-0.7	25
0.7-0.8	0
0.8-0.85	0
0.85-0.9	0
0.9-0.95	0
0.95-1	1

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

Similarity Level	Similarity Score	Natural Product ID
High Similarity	1.0	NPC315872
Remote Similarity	0.6717	NPC256912
Remote Similarity	0.6693	NPC315061
Remote Similarity	0.6681	NPC476826
Remote Similarity	0.6681	NPC476827
Remote Similarity	0.6681	NPC476831
Remote Similarity	0.668	NPC315411
Remote Similarity	0.6652	NPC477219
Remote Similarity	0.6652	NPC476830
Remote Similarity	0.6623	NPC37924
Remote Similarity	0.6594	NPC325683
Remote Similarity	0.6594	NPC476828
Remote Similarity	0.6564	NPC217981
Remote Similarity	0.655	NPC34319
Remote Similarity	0.6509	NPC299035
Remote Similarity	0.6509	NPC177432
Remote Similarity	0.6482	NPC222391
Remote Similarity	0.6481	NPC322800
Remote Similarity	0.6481	NPC477218
Remote Similarity	0.6481	NPC168135
Remote Similarity	0.6465	NPC110129
Remote Similarity	0.6465	NPC201014
Remote Similarity	0.6239	NPC476832
Remote Similarity	0.6104	NPC235866
Remote Similarity	0.6089	NPC237219
Remote Similarity	0.6	NPC50274
Remote Similarity	0.5696	NPC49195

Drug Structure

NPD6444 OpenBabel08211710072D 42 50 0 0 1 0 0 0 0 0999 V2000 2.9784 3.5202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5776 2.9090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0201 -1.6996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1385 0.1455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3050 -2.1765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4272 2.0145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5996 -1.3445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0220 0.4582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6428 2.8427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8127 2.1904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6132 -1.4647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7821 -0.1121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0504 -1.7876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3458 1.5761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6995 -0.8943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3639 0.7064 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.8929 2.4672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2583 2.0967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4270 -0.9948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9787 -1.7355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6925 0.7629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3794 -1.5177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6504 1.4187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6677 2.1555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9923 2.4097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4078 -0.2101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5967 -0.8104 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0430 0.2991 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4959 -1.2797 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5737 1.4000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3863 -0.8334 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9170 0.2674 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3633 1.3769 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4641 1.8462 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4270 -1.4647 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7692 -2.1505 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0937 0.5830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9395 -1.6562 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0881 2.3043 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5088 1.8514 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1926 2.8140 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 2 10 1 0 0 0 0 3 11 2 0 0 0 0 3 35 1 0 0 0 0 4 12 2 0 0 0 0 4 37 1 0 0 0 0 5 13 2 0 0 0 0 5 36 1 0 0 0 0 6 14 2 0 0 0 0 6 39 1 0 0 0 0 7 15 2 0 0 0 0 7 38 1 0 0 0 0 8 16 1 0 0 0 0 8 42 1 0 0 0 0 9 17 2 0 0 0 0 9 41 1 0 0 0 0 10 18 2 0 0 0 0 10 40 1 0 0 0 0 11 20 1 0 0 0 0 11 27 1 0 0 0 0 12 19 1 0 0 0 0 12 28 1 0 0 0 0 13 22 1 0 0 0 0 13 29 1 0 0 0 0 14 21 1 0 0 0 0 14 30 1 0 0 0 0 15 26 1 0 0 0 0 15 31 1 0 0 0 0 16 23 1 0 0 0 0 16 32 1 0 0 0 0 17 24 1 0 0 0 0 17 34 1 0 0 0 0 18 25 1 0 0 0 0 18 33 1 0 0 0 0 19 27 2 0 0 0 0 19 35 1 0 0 0 0 20 29 2 0 0 0 0 20 36 1 0 0 0 0 21 28 2 0 0 0 0 21 37 1 0 0 0 0 22 31 2 0 0 0 0 22 38 1 0 0 0 0 23 33 2 0 0 0 0 23 40 1 0 0 0 0 24 30 2 0 0 0 0 24 39 1 0 0 0 0 25 34 2 0 0 0 0 25 41 1 0 0 0 0 26 32 2 0 0 0 0 26 42 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DCL000983
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	443590
ChEBI
CAS Number

Drug Properties

Molecular Weight	582.07
ALogP	0.2747
MLogP	2.56
XLogP	1.782
HDA	8
HBD	0
Rotatable Bonds	2
TPSA	219.87
RO5 Violation	0