NPASS drugs

Drug Information

Drug ID:	NPD7962
Drug Name:	Prednimustine
Molecular Formula:	C35H45Cl2NO6
Canonical SMILES:	ClCCN(c1ccc(cc1)CCCC(=O)OCC(=O)[C@@]1(O)CC[C@@H]2[C@]1(C)C[C@H](O)[C@H]1[C@H]2CCC2=CC(=O)C=C[C@]12C)CCCl
Standard InCHI:	"InChI=1S/C35H45Cl2NO6/c1-33-14-12-26(39)20-24(33)8-11-27-28-13-15-35(43,34(28,2)21-29(40)32(27)33)30(41)22-44-31(42)5-3-4-23-6-9-25(10-7-23)38(18-16-36)19-17-37/h6-7,9-10,12,14,20,27-29,32,40,43H,3-5,8,11,13,15-19,21-22H2,1-2H3/t27-,28-,29-,32+,33-,34-,35-/m0/s1"
Standard InCHIKey:	HFVNWDWLWUCIHC-GUPDPFMOSA-N
Max Developmental Stage:	Phase 2
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD7962

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	42648
0.1-0.2	166028
0.2-0.3	2950
0.3-0.4	98
0.4-0.5	11
0.5-0.6	2
0.6-0.7	3
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	0.6386	NPC44063
Remote Similarity	0.6386	NPC235800
Remote Similarity	0.6386	NPC611921
Remote Similarity	0.5233	NPC334061
Remote Similarity	0.5233	NPC611819

Drug Structure

NPD7962 OpenBabel08211712032D 46 50 0 0 1 0 0 0 0 0999 V2000 -5.5742 2.8343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5748 -0.1177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4898 -0.6207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6946 -1.1987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3867 0.3570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6934 0.1785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0013 -1.3772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1619 3.3442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7952 0.5781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1031 -0.9777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1619 2.3601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6057 4.8194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1614 -0.5912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6054 3.8358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3097 -1.0830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5903 -1.1562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8995 1.7768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6934 -0.1785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0013 1.3772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3099 4.8199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6057 0.8842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8760 -0.4262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7964 -0.7992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3097 3.8363 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 -6.4580 5.3114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3097 1.8680 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.3097 0.8839 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.6057 1.8684 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.6068 -1.0838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1819 0.9351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4574 2.3601 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.4574 3.3442 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.4580 0.3922 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.4580 -0.5920 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3855 -1.7342 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.6946 1.1987 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.8982 0.3996 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.4578 6.3312 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7540 2.3601 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4027 -2.0454 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0788 1.9127 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4580 -1.5750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0801 0.5355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7540 3.3436 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1886 -2.2328 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 34 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 4 23 1 0 0 0 0 5 31 1 0 0 0 0 6 9 1 0 0 0 0 6 23 2 0 0 0 0 7 10 2 0 0 0 0 7 23 1 0 0 0 0 8 11 1 0 0 0 0 8 24 1 0 0 0 0 9 25 2 0 0 0 0 10 25 1 0 0 0 0 12 14 2 0 0 0 0 12 26 1 0 0 0 0 13 15 1 0 0 0 0 13 28 1 0 0 0 0 14 33 1 0 0 0 0 15 35 1 0 0 0 0 16 18 1 0 0 0 0 16 36 1 0 0 0 0 17 19 1 0 0 0 0 17 37 1 0 0 0 0 18 38 1 0 0 0 0 19 38 1 0 0 0 0 20 24 2 0 0 0 0 20 26 1 0 0 0 0 21 29 1 0 0 0 0 21 34 1 0 0 0 0 22 30 1 0 0 0 0 22 44 1 0 0 0 0 24 33 1 0 0 0 0 25 38 1 0 0 0 0 26 39 2 0 0 0 0 27 11 1 6 0 0 0 27 28 1 0 0 0 0 27 32 1 0 0 0 0 28 34 1 1 0 0 0 29 32 1 0 0 0 0 29 40 1 1 0 0 0 30 41 2 0 0 0 0 31 42 2 0 0 0 0 31 44 1 0 0 0 0 32 33 1 1 0 0 0 33 1 1 1 0 0 0 34 35 1 6 0 0 0 35 30 1 1 0 0 0 35 43 1 0 0 0 0 40 45 1 0 0 0 0 43 46 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB011396
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	0
ChEBI
CAS Number

Drug Properties

Molecular Weight	645.26
ALogP	0.8689
MLogP	4.32
XLogP	5.704
HDA	7
HBD	2
Rotatable Bonds	19
TPSA	104.14
RO5 Violation	2