NPASS drugs

Drug Information

Drug ID:	NPD7594
Drug Name:
Molecular Formula:	C31H37N5O5
Canonical SMILES:	OC(=N[C@H](C(=N[C@@H]1CCCN2[C@H]1CC(=O)N(C2=O)Cc1ccccc1)O)Cc1c[nH]c2c1cccc2)OC(C)(C)C
Standard InCHI:	"InChI=1S/C31H37N5O5/c1-31(2,3)41-29(39)34-25(16-21-18-32-23-13-8-7-12-22(21)23)28(38)33-24-14-9-15-35-26(24)17-27(37)36(30(35)40)19-20-10-5-4-6-11-20/h4-8,10-13,18,24-26,32H,9,14-17,19H2,1-3H3,(H,33,38)(H,34,39)/t24-,25+,26+/m1/s1"
Standard InCHIKey:	JRSRZYFBWXHHNX-ZNZIZOMTSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD7594

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	108352
0.1-0.2	97564
0.2-0.3	5024
0.3-0.4	736
0.4-0.5	63
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	0.5059	NPC63751

Drug Structure

NPD7594 OpenBabel08211712022D 44 48 0 0 1 0 0 0 0 0999 V2000 -4.6962 4.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1962 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8066 -3.1887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7847 -3.3966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4976 -2.2377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4539 -2.6535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9757 -0.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1667 -1.4945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1449 -1.7024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 1.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.1962 1.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7321 1.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6449 -0.8364 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 1.5000 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 -0.8660 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.9282 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.6394 -0.7319 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7942 2.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 31 1 0 0 0 0 2 31 1 0 0 0 0 3 31 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 5 10 1 0 0 0 0 6 11 2 0 0 0 0 7 8 2 0 0 0 0 7 12 1 0 0 0 0 8 13 1 0 0 0 0 9 14 1 0 0 0 0 9 15 1 0 0 0 0 10 20 2 0 0 0 0 11 20 1 0 0 0 0 12 22 2 0 0 0 0 13 23 2 0 0 0 0 14 24 1 0 0 0 0 15 35 1 0 0 0 0 16 21 1 0 0 0 0 17 27 1 0 0 0 0 18 21 2 0 0 0 0 18 32 1 0 0 0 0 19 20 1 0 0 0 0 19 36 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 32 1 0 0 0 0 24 26 1 0 0 0 0 24 33 1 6 0 0 0 25 16 1 6 0 0 0 25 28 1 0 0 0 0 25 34 1 0 0 0 0 26 17 1 1 0 0 0 26 35 1 0 0 0 0 27 36 1 0 0 0 0 27 37 2 0 0 0 0 28 33 2 3 0 0 0 28 38 1 0 0 0 0 29 34 2 3 0 0 0 29 39 1 0 0 0 0 29 41 1 0 0 0 0 30 35 1 0 0 0 0 30 36 1 0 0 0 0 30 40 2 0 0 0 0 31 41 1 0 0 0 0 32 42 1 0 0 0 0 38 43 1 0 0 0 0 39 44 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNC012571
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	5311188
ChEBI
CAS Number

Drug Properties

Molecular Weight	559.28
ALogP	-0.576
MLogP	3.77
XLogP	5.809
HDA	10
HBD	3
Rotatable Bonds	14
TPSA	130.82
RO5 Violation	1