NPASS drugs

Drug Information

Drug ID:	NPD7589
Drug Name:
Molecular Formula:	C31H36N6O8
Canonical SMILES:	NCC(=NCC(=NCC(=NCCCOc1ccc2c(c1)c(CC)c1c(n2)c2n(C1)c(=O)c1c(c2)[C@@](O)(CC)C(=O)OC1)O)O)O
Standard InCHI:	"InChI=1S/C31H36N6O8/c1-3-18-19-10-17(44-9-5-8-33-26(39)13-35-27(40)14-34-25(38)12-32)6-7-23(19)36-28-20(18)15-37-24(28)11-22-21(29(37)41)16-45-30(42)31(22,43)4-2/h6-7,10-11,43H,3-5,8-9,12-16,32H2,1-2H3,(H,33,39)(H,34,38)(H,35,40)/t31-/m0/s1"
Standard InCHIKey:	MWOPHYKKEDTKAZ-HKBQPEDESA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD7589

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	96452
0.1-0.2	114992
0.2-0.3	272
0.3-0.4	3
0.4-0.5	14
0.5-0.6	5
0.6-0.7	2
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	0.6	NPC276661
Remote Similarity	0.6	NPC599818
Remote Similarity	0.5789	NPC197381
Remote Similarity	0.5294	NPC106338
Remote Similarity	0.5294	NPC303320
Remote Similarity	0.5294	NPC541875
Remote Similarity	0.5294	NPC608071

Drug Structure

NPD7589 OpenBabel08211712022D 51 55 0 0 1 0 0 0 0 0999 V2000 -6.6203 -2.0094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3497 2.3210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8410 -1.4435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3393 2.3208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0943 -2.0188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3437 0.9653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5090 1.4470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0945 -3.0292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2192 -1.5138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5094 -0.4803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5029 1.4458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7201 -6.5665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0949 -5.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3451 -6.0608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1723 -0.4808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8347 -0.4817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3439 0.0017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8408 -0.4804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6747 0.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0062 0.0010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6691 0.0003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6689 0.9640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6745 0.9650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3375 0.9643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5950 -6.0611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.9699 -4.5446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2202 -6.5658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0060 0.9647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5032 -0.4811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0002 0.9637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8343 1.4457 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.8449 -6.0615 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -10.9697 -3.5342 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.4701 -6.5662 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -10.0951 -6.0604 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.8404 1.4464 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3377 0.0007 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.5948 -5.0507 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.8450 -5.0497 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.2204 -7.5762 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5033 -1.4811 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8753 1.4687 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3289 2.3206 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.2190 -0.5034 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 -3.9700 -6.5669 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8447 -5.0511 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7196 -4.5457 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.8452 -6.0601 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3455 -8.0816 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8339 3.1958 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 18 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 6 7 2 0 0 0 0 6 17 1 0 0 0 0 7 23 1 0 0 0 0 8 33 1 0 0 0 0 9 44 1 0 0 0 0 10 17 2 0 0 0 0 10 19 1 0 0 0 0 11 22 1 0 0 0 0 11 24 2 0 0 0 0 12 25 1 0 0 0 0 12 32 1 0 0 0 0 13 26 1 0 0 0 0 13 35 1 0 0 0 0 14 27 1 0 0 0 0 14 34 1 0 0 0 0 15 20 1 0 0 0 0 15 37 1 0 0 0 0 16 21 1 0 0 0 0 16 45 1 0 0 0 0 17 44 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 19 23 1 0 0 0 0 20 28 2 0 0 0 0 21 22 2 0 0 0 0 21 29 1 0 0 0 0 22 31 1 0 0 0 0 23 36 2 0 0 0 0 24 28 1 0 0 0 0 24 37 1 0 0 0 0 25 34 2 3 0 0 0 25 38 1 0 0 0 0 26 33 2 3 0 0 0 26 39 1 0 0 0 0 27 35 2 3 0 0 0 27 40 1 0 0 0 0 28 36 1 0 0 0 0 29 37 1 0 0 0 0 29 41 2 0 0 0 0 30 31 1 0 0 0 0 30 42 2 0 0 0 0 30 45 1 0 0 0 0 31 4 1 1 0 0 0 31 43 1 0 0 0 0 32 46 1 0 0 0 0 32 47 1 0 0 0 0 38 48 1 0 0 0 0 39 49 1 0 0 0 0 40 50 1 0 0 0 0 43 51 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB009903
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	71300577
ChEBI
CAS Number

Drug Properties

Molecular Weight	620.26
ALogP	-3.5233
MLogP	3.33
XLogP	0.03
HDA	13
HBD	5
Rotatable Bonds	19
TPSA	212.75
RO5 Violation	2