NPASS drugs

Drug Information

Drug ID:	NPD7617
Drug Name:	443C81
Molecular Formula:	C31H42N10O8
Canonical SMILES:	NC(=N)NCCC[C@@H](C(=NCC(=N[C@H](C(=O)N1CCC[C@H]1C(=N)O)Cc1ccc(cc1)N(=O)=O)O)O)N=C([C@@H](Cc1ccc(cc1)O)N)O
Standard InCHI:	"InChI=1S/C31H42N10O8/c32-22(15-18-7-11-21(42)12-8-18)28(45)39-23(3-1-13-36-31(34)35)29(46)37-17-26(43)38-24(16-19-5-9-20(10-6-19)41(48)49)30(47)40-14-2-4-25(40)27(33)44/h5-12,22-25,42H,1-4,13-17,32H2,(H2,33,44)(H,37,46)(H,38,43)(H,39,45)(H4,34,35,36)/t22-,23+,24+,25+/m1/s1"
Standard InCHIKey:	KCFHMBXKJQJYFK-ROHNOIKCSA-N
Max Developmental Stage:	Discontinued
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD7617

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	124224
0.1-0.2	85195
0.2-0.3	2022
0.3-0.4	276
0.4-0.5	22
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	0.5047	NPC267237

Drug Structure

NPD7617 OpenBabel08211712022D 61 63 0 0 1 0 0 0 0 0999 V2000 -1.7321 6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -1.5388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5000 -1.5388 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 3.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9282 6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 3.0000 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 -6.9282 7.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 7.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 7.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8090 -0.5878 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 1.7321 1.0000 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 -6.0622 5.5000 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 4.3301 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 4.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5981 4.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8660 1.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8090 -0.5878 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0000 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7601 -0.2788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 8.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 3.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9680 0.6994 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 9.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 9.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 7.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 3.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 4.0000 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 5.1962 3.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 8.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5032 -0.9479 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 5.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 4.5000 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 6.0622 2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 2.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 2.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9190 1.0084 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 10.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 10.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 8.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 7.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9282 9.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 4.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4543 -0.6389 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 6.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 5.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 13 1 0 0 0 0 2 4 1 0 0 0 0 2 14 1 0 0 0 0 4 25 1 0 0 0 0 5 9 1 0 0 0 0 5 19 2 0 0 0 0 6 10 2 0 0 0 0 6 19 1 0 0 0 0 7 11 1 0 0 0 0 7 18 2 0 0 0 0 8 12 2 0 0 0 0 8 18 1 0 0 0 0 9 20 2 0 0 0 0 10 20 1 0 0 0 0 11 21 2 0 0 0 0 12 21 1 0 0 0 0 13 36 1 0 0 0 0 14 40 1 0 0 0 0 15 18 1 0 0 0 0 16 19 1 0 0 0 0 17 26 1 0 0 0 0 17 37 1 0 0 0 0 20 41 1 0 0 0 0 21 42 1 0 0 0 0 22 15 1 6 0 0 0 22 28 1 0 0 0 0 22 32 1 0 0 0 0 23 3 1 1 0 0 0 23 29 1 0 0 0 0 23 39 1 0 0 0 0 24 16 1 1 0 0 0 24 30 1 0 0 0 0 24 38 1 0 0 0 0 25 27 1 1 0 0 0 25 40 1 0 0 0 0 26 38 2 3 0 0 0 26 43 1 0 0 0 0 27 33 2 0 0 0 0 27 44 1 0 0 0 0 28 39 2 3 0 0 0 28 45 1 0 0 0 0 29 37 2 3 0 0 0 29 46 1 0 0 0 0 30 40 1 0 0 0 0 30 47 2 0 0 0 0 31 34 2 0 0 0 0 31 35 1 0 0 0 0 31 36 1 0 0 0 0 32 50 1 0 0 0 0 32 51 1 0 0 0 0 33 52 1 0 0 0 0 34 53 1 0 0 0 0 35 54 1 0 0 0 0 35 55 1 0 0 0 0 36 56 1 0 0 0 0 41 48 2 0 0 0 0 41 49 2 0 0 0 0 42 57 1 0 0 0 0 43 58 1 0 0 0 0 44 59 1 0 0 0 0 45 60 1 0 0 0 0 46 61 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB013025
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	0
ChEBI
CAS Number

Drug Properties

Molecular Weight	682.32
ALogP	-3.815
MLogP	2.89
XLogP	1.915
HDA	14
HBD	10
Rotatable Bonds	27
TPSA	313.45
RO5 Violation	3