NPASS drugs

Drug Information

Drug ID:	NPD6997
Drug Name:	Naltalimide
Molecular Formula:	C28H28N2O5
Canonical SMILES:	Oc1ccc2c3c1OC1[C@@]43CCN(C(C2)[C@]4(O)CC[C@H]1N1C(=O)c2c(C1=O)cccc2)CC1CC1
Standard InCHI:	"InChI=1S/C28H28N2O5/c31-20-8-7-16-13-21-28(34)10-9-19(30-25(32)17-3-1-2-4-18(17)26(30)33)24-27(28,22(16)23(20)35-24)11-12-29(21)14-15-5-6-15/h1-4,7-8,15,19,21,24,31,34H,5-6,9-14H2/t19-,21?,24?,27+,28-/m1/s1"
Standard InCHIKey:	DHAITNWJDOSRBU-RCSSWNHXSA-N
Max Developmental Stage:	Phase 2
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD6997

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	86513
0.1-0.2	122786
0.2-0.3	2407
0.3-0.4	21
0.4-0.5	4
0.5-0.6	8
0.6-0.7	1
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	0.6875	NPC611959
Remote Similarity	0.5714	NPC254045
Remote Similarity	0.5714	NPC201055
Remote Similarity	0.5714	NPC265000
Remote Similarity	0.5714	NPC64576
Remote Similarity	0.5714	NPC151470
Remote Similarity	0.5714	NPC603205
Remote Similarity	0.5714	NPC603486
Remote Similarity	0.5714	NPC611632

Drug Structure

NPD6997 OpenBabel08211711352D 37 44 0 0 1 0 0 0 0 0999 V2000 -5.1549 1.1843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0606 2.0523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4503 0.6685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2616 2.4046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5782 1.1928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5782 0.3197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.6190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7561 -3.0556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7562 1.3097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 0.8732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.8732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5123 -0.8731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7562 -1.3093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9489 0.7562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8220 0.7562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.7459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6514 1.0209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5571 1.8889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5123 0.8731 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.5123 -2.6191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7562 -0.4366 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.7561 -1.3093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5123 -1.7459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5123 -0.0000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.8550 0.6629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7024 2.0674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7562 -0.4366 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5123 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2685 1.3097 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2684 -3.0556 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6765 -0.1918 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3444 2.8638 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7562 0.4366 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2462 -0.8732 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4372 -3.9123 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9636 1.2847 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 17 2 0 0 0 0 4 18 2 0 0 0 0 5 6 1 0 0 0 0 5 15 1 0 0 0 0 6 15 1 0 0 0 0 7 8 2 0 0 0 0 7 16 1 0 0 0 0 8 20 1 0 0 0 0 9 10 1 0 0 0 0 10 28 1 0 0 0 0 11 12 1 0 0 0 0 11 27 1 0 0 0 0 12 29 1 0 0 0 0 13 16 1 0 0 0 0 13 21 1 0 0 0 0 14 15 1 0 0 0 0 14 29 1 0 0 0 0 16 22 2 0 0 0 0 17 18 1 0 0 0 0 17 25 1 0 0 0 0 18 26 1 0 0 0 0 19 9 1 6 0 0 0 19 24 1 0 0 0 0 19 30 1 0 0 0 0 20 23 2 0 0 0 0 20 31 1 0 0 0 0 21 28 1 0 0 0 0 21 29 1 0 0 0 0 22 23 1 0 0 0 0 22 27 1 0 0 0 0 23 35 1 0 0 0 0 24 27 1 0 0 0 0 24 35 1 0 0 0 0 25 30 1 0 0 0 0 25 32 2 0 0 0 0 26 30 1 0 0 0 0 26 33 2 0 0 0 0 27 28 1 1 0 0 0 28 34 1 6 0 0 0 31 36 1 0 0 0 0 34 37 1 0 0 0 0 M END $$$$

External Identifiers

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

Drug Properties

Molecular Weight	472.2
ALogP	-2.1118
MLogP	3.77
XLogP	2.951
HDA	5
HBD	2
Rotatable Bonds	5
TPSA	90.31
RO5 Violation	0