NPASS drugs

Drug Information

Drug ID:	NPD5234
Drug Name:
Molecular Formula:	C22H29N9O9S2
Canonical SMILES:	CCN1CCN(C(=O)C1=O)C(=N[C@@H](C(=N[C@]1(OC)C(=O)N2[C@@H]1SCC(=C2C(=O)O)CSc1nnnn1C)O)[C@@H](O)C)O
Standard InCHI:	InChI=1S/C22H29N9O9S2/c1-5-29-6-7-30(16(35)15(29)34)20(39)23-12(10(2)32)14(33)24-22(40-4)18(38)31-13(17(36)37)11(8-41-19(22)31)9-42-21-25-26-27-28(21)3/h10,12,19,32H,5-9H2,1-4H3,(H,23,39)(H,24,33)(H,36,37)/t10-,12+,19+,22-/m0/s1
Standard InCHIKey:	SMSRCGPDNDCXFR-CYWZMYCQSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD5234

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	135
0.1-0.2	8747
0.2-0.3	19481
0.3-0.4	2106
0.4-0.5	408
0.5-0.6	11
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 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
Remote Similarity	0.6385	NPC144780
Remote Similarity	0.6197	NPC288109

Drug Structure

NPD5234 OpenBabel08211706322D 46 49 0 0 1 0 0 0 0 0999 V2000 -8.1063 -3.2074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8637 1.0353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6637 -3.8255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4483 1.6730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1404 -3.4662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4674 -3.0179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7603 -2.3108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -2.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 -3.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8978 0.7765 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0000 -2.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6390 -0.1895 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5000 -1.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6730 -0.4483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6921 -1.7932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9850 -1.0860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 -1.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.3120 -0.6378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -4.4641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.3461 -0.8966 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9659 0.2588 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5933 -5.3776 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3364 -6.0468 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2024 -5.5468 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9945 -4.5686 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.4333 -2.7591 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.0191 -1.3449 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1907 1.4836 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4142 -1.4142 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.6581 -1.5343 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2438 -0.1201 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -2.7321 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7071 0.7071 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5708 0.3282 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2588 0.9659 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5000 -1.8660 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 -3.5981 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.2247 1.2247 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1213 -2.1213 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 -2.7321 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5367 0.5870 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 3 28 1 0 0 0 0 4 40 1 0 0 0 0 5 29 1 0 0 0 0 6 7 1 0 0 0 0 6 29 1 0 0 0 0 7 30 1 0 0 0 0 8 11 1 0 0 0 0 8 41 1 0 0 0 0 9 11 1 0 0 0 0 9 42 1 0 0 0 0 10 2 1 6 0 0 0 10 12 1 0 0 0 0 10 32 1 0 0 0 0 11 13 2 0 0 0 0 12 14 1 6 0 0 0 12 23 1 0 0 0 0 13 17 1 0 0 0 0 13 31 1 0 0 0 0 14 24 2 3 0 0 0 14 33 1 0 0 0 0 15 16 1 0 0 0 0 15 29 1 0 0 0 0 15 34 2 0 0 0 0 16 30 1 0 0 0 0 16 35 2 0 0 0 0 17 36 2 0 0 0 0 17 37 1 0 0 0 0 18 22 1 0 0 0 0 18 31 1 0 0 0 0 18 38 2 0 0 0 0 19 22 1 6 0 0 0 19 31 1 0 0 0 0 19 41 1 0 0 0 0 20 23 2 3 0 0 0 20 30 1 0 0 0 0 20 39 1 0 0 0 0 21 25 2 0 0 0 0 21 28 1 0 0 0 0 21 42 1 0 0 0 0 22 24 1 6 0 0 0 22 40 1 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 32 43 1 0 0 0 0 33 44 1 0 0 0 0 37 45 1 0 0 0 0 39 46 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNAP001538
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	127527
ChEBI
CAS Number

Drug Properties

Molecular Weight	627.15
ALogP	-0.7839
MLogP	1.68
XLogP	-2.17
HDA	18
HBD	4
Rotatable Bonds	19
TPSA	287.07
RO5 Violation	2