NPASS drugs

Drug Information

Drug ID:	NPD4337
Drug Name:
Molecular Formula:	C21H18N8O8S4
Canonical SMILES:	O=C1[C@@H](N=C(/C(=NOCc2cc(=O)c(cn2O)[O-])/c2csc(=N)[nH]2)[O-])[C@@H]2N1C(=C(CS2)CSc1cnns1)C(=O)O
Standard InCHI:	"InChI=1S/C21H18N8O8S4/c22-21-24-10(7-40-21)14(26-37-4-9-1-11(30)12(31)3-28(9)36)17(32)25-15-18(33)29-16(20(34)35)8(6-39-19(15)29)5-38-13-2-23-27-41-13/h1-3,7,15,19,31,36H,4-6H2,(H2,22,24)(H,25,32)(H,34,35)/p-2/b26-14-/t15-,19-/m1/s1"
Standard InCHIKey:	PKNTVKPWSREWQQ-ARLAXHMGSA-L
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD4337

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	127069
0.1-0.2	84626
0.2-0.3	36
0.3-0.4	6
0.4-0.5	2
0.5-0.6	1
0.6-0.7	0
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	0.5577	NPC483027

Drug Structure

NPD4337 OpenBabel08211705262D 45 49 0 0 1 0 0 0 0 0999 V2000 4.1225 1.0012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6551 -1.5878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0544 1.5188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5708 -0.6718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1877 -3.4797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7321 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8296 0.2941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1213 -3.1213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3813 1.9671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3473 2.2259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3801 -2.1554 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 -1.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6730 -1.4483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0000 -1.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2060 -4.7371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5644 -5.6707 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9641 -2.5388 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7506 -3.8985 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7071 -1.7071 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3461 -1.8966 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.9641 -2.5388 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7956 0.5529 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6742 2.6742 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6061 3.1919 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1.9319 -0.4824 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 0.7071 0.7071 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7321 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0000 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5027 -0.1542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6049 -0.9306 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4641 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.8660 -1.5000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.2401 -4.4783 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -5.2731 -1.5878 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.5521 -5.8272 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7493 -3.8461 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0000 3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4686 0.1046 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 2 0 0 0 0 1 11 1 0 0 0 0 2 13 2 0 0 0 0 2 23 1 0 0 0 0 3 12 2 0 0 0 0 3 28 1 0 0 0 0 4 9 1 0 0 0 0 4 37 1 0 0 0 0 5 8 1 0 0 0 0 5 38 1 0 0 0 0 6 8 1 0 0 0 0 6 39 1 0 0 0 0 7 10 2 0 0 0 0 7 40 1 0 0 0 0 8 16 2 0 0 0 0 9 28 1 0 0 0 0 10 14 1 0 0 0 0 10 24 1 0 0 0 0 11 12 1 0 0 0 0 11 30 2 0 0 0 0 12 31 1 0 0 0 0 13 38 1 0 0 0 0 13 41 1 0 0 0 0 14 17 1 0 0 0 0 14 26 2 0 0 0 0 15 18 1 0 0 0 0 15 19 1 0 0 0 0 15 25 1 1 0 0 0 16 20 1 0 0 0 0 16 29 1 0 0 0 0 17 25 2 3 0 0 0 17 32 1 0 0 0 0 18 29 1 0 0 0 0 18 33 2 0 0 0 0 19 29 1 0 0 0 0 19 39 1 1 0 0 0 20 34 2 0 0 0 0 20 35 1 0 0 0 0 21 22 2 0 0 0 0 21 24 1 0 0 0 0 21 40 1 0 0 0 0 22 42 1 0 0 0 0 23 27 2 0 0 0 0 24 43 1 0 0 0 0 26 37 1 0 0 0 0 27 41 1 0 0 0 0 28 36 1 0 0 0 0 35 44 1 0 0 0 0 36 45 1 0 0 0 0 M CHG 2 31 -1 32 -1 M END $$$$

External Identifiers

TTD	DIB002158
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	9690114
ChEBI
CAS Number

Drug Properties

Molecular Weight	636
ALogP	-2.2449
MLogP	1.57
XLogP	0.775
HDA	12
HBD	4
Rotatable Bonds	14
TPSA	344.02
RO5 Violation	1