NPASS drugs

Drug Information

Drug ID:	NPD4040
Drug Name:	ADL-7445
Molecular Formula:	C20H24N2O3
Canonical SMILES:	O=C1CC[C@@]2([C@@]34[C@H]1Oc1c4c(C[C@H]2N(CC3)CC2CC2)ccc1O)N
Standard InCHI:	"InChI=1S/C20H24N2O3/c21-20-6-5-14(24)18-19(20)7-8-22(10-11-1-2-11)15(20)9-12-3-4-13(23)17(25-18)16(12)19/h3-4,11,15,18,23H,1-2,5-10,21H2/t15-,18+,19+,20-/m1/s1"
Standard InCHIKey:	UGMHMJLRYWSMNU-XFWGSAIBSA-N
Max Developmental Stage:	Phase 1
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD4040

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	98454
0.1-0.2	110962
0.2-0.3	2283
0.3-0.4	23
0.4-0.5	9
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	0.6026	NPC611959
Remote Similarity	0.5062	NPC254045
Remote Similarity	0.5062	NPC201055
Remote Similarity	0.5062	NPC265000
Remote Similarity	0.5062	NPC64576
Remote Similarity	0.5062	NPC151470
Remote Similarity	0.5062	NPC603205
Remote Similarity	0.5062	NPC603486
Remote Similarity	0.5062	NPC611632

Drug Structure

NPD4040 OpenBabel08211704332D 28 33 0 0 1 0 0 0 0 0999 V2000 3.4071 1.1357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4071 0.3043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -2.4938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7200 -2.9095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7200 1.2471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.8314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4400 -0.8314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7200 -1.2467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8557 0.7200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6871 0.7200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.6624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4400 -2.4938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4400 0.8314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7200 -0.4157 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7200 -1.2467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4400 -1.6624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4400 0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7200 -0.4157 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 0.7200 0.4157 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4400 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1600 -2.9095 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1933 1.2664 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1388 -0.8314 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5276 0.2181 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4873 1.2138 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3207 -3.7252 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 11 1 0 0 0 0 2 11 1 0 0 0 0 3 4 2 0 0 0 0 3 12 1 0 0 0 0 4 13 1 0 0 0 0 5 6 1 0 0 0 0 5 14 1 0 0 0 0 6 20 1 0 0 0 0 7 8 1 0 0 0 0 7 19 1 0 0 0 0 8 22 1 0 0 0 0 9 12 1 0 0 0 0 9 15 1 0 0 0 0 10 11 1 0 0 0 0 10 22 1 0 0 0 0 12 16 2 0 0 0 0 13 17 2 0 0 0 0 13 23 1 0 0 0 0 14 18 1 0 0 0 0 14 24 2 0 0 0 0 15 20 1 6 0 0 0 15 22 1 0 0 0 0 16 17 1 0 0 0 0 16 19 1 0 0 0 0 17 25 1 0 0 0 0 18 19 1 1 0 0 0 18 25 1 0 0 0 0 19 20 1 1 0 0 0 20 21 1 6 0 0 0 21 26 1 0 0 0 0 21 27 1 0 0 0 0 23 28 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB012911
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	0
ChEBI
CAS Number

Drug Properties

Molecular Weight	340.18
ALogP	-1.6404
MLogP	3.11
XLogP	0.668
HDA	3
HBD	2
Rotatable Bonds	4
TPSA	75.79
RO5 Violation	0