NPASS drugs

Drug Information

Drug ID:	NPD7823
Drug Name:
Molecular Formula:	C33H45N5O3
Canonical SMILES:	COc1ccccc1CN(C(=O)C)C[C@@H](Cc1c[nH]c2c1cccc2)N=C(CN1CCC(CC1)N1CCCCC1)O
Standard InCHI:	InChI=1S/C33H45N5O3/c1-25(39)38(22-26-10-4-7-13-32(26)41-2)23-28(20-27-21-34-31-12-6-5-11-30(27)31)35-33(40)24-36-18-14-29(15-19-36)37-16-8-3-9-17-37/h4-7,10-13,21,28-29,34H,3,8-9,14-20,22-24H2,1-2H3,(H,35,40)/t28-/m1/s1
Standard InCHIKey:	CVXJAPZTZWLRBP-MUUNZHRXSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD7823

Similarity level is defined by Tanimoto coefficient (Tc) between two molecules. Tc lies between [0, 1] where '1' indicates the highest similarity. What is Tanimoto coefficient
Tanimoto coefficient is calculated based on PubChem 881-bit substructure fingerprints.

Range	Similarity Score Range
0-0.1	371
0.1-0.2	2283
0.2-0.3	10057
0.3-0.4	5830
0.4-0.5	8371
0.5-0.6	2199
0.6-0.7	1221
0.7-0.8	540
0.8-0.85	18
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Similar Natural Products

High Similarity Level: Tc>=0.85; Intermediate Similarity Level: 0.7 <= Tc < 0.85; Remote Similarity Level: 0.65 <= Tc < 0.7

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Similarity Level	Similarity Score	Natural Product ID
Intermediate Similarity	0.8326	NPC314954
Intermediate Similarity	0.8267	NPC19872
Intermediate Similarity	0.8261	NPC167860
Intermediate Similarity	0.8261	NPC123976
Intermediate Similarity	0.8208	NPC213530
Intermediate Similarity	0.8208	NPC193267
Intermediate Similarity	0.8195	NPC285558
Intermediate Similarity	0.815	NPC307963
Intermediate Similarity	0.8148	NPC319232
Intermediate Similarity	0.8148	NPC24370

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Drug Structure

NPD7823 OpenBabel08211712032D 43 47 0 0 1 0 0 0 0 0999 V2000 -2.9641 -4.5388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5622 -1.0388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6962 -8.5388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6962 -4.5388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9563 -0.4158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6473 0.5352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5622 -4.0388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6962 -7.5388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8301 -9.0388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8301 -4.0388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2872 -1.1590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6691 0.7431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5622 -3.0388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 -6.0388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -7.5388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8301 -7.0388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 -8.5388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -5.5388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 -7.0388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -2.5388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3090 -0.9511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9641 -2.5388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2321 -2.5388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -5.5388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0981 -4.0388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8301 -3.0388 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 -0.3660 -3.0388 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.0981 -7.0388 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.3090 -0.9511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6962 -2.5388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -4.5388 0.0000 C 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 -0.3660 -4.0388 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 -6.0388 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 -7.5388 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0981 -3.0388 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2321 -4.5388 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 -4.0388 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6962 -1.5388 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5878 0.8090 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -4.5388 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 25 1 0 0 0 0 2 41 1 0 0 0 0 3 8 1 0 0 0 0 3 9 1 0 0 0 0 4 7 2 0 0 0 0 4 10 1 0 0 0 0 5 6 2 0 0 0 0 5 11 1 0 0 0 0 6 12 1 0 0 0 0 7 13 1 0 0 0 0 8 16 1 0 0 0 0 9 17 1 0 0 0 0 10 26 2 0 0 0 0 11 30 2 0 0 0 0 12 31 2 0 0 0 0 13 32 2 0 0 0 0 14 18 1 0 0 0 0 14 29 1 0 0 0 0 15 19 1 0 0 0 0 15 29 1 0 0 0 0 16 37 1 0 0 0 0 17 37 1 0 0 0 0 18 36 1 0 0 0 0 19 36 1 0 0 0 0 20 27 1 0 0 0 0 21 27 2 0 0 0 0 21 34 1 0 0 0 0 22 26 1 0 0 0 0 22 38 1 0 0 0 0 23 28 1 0 0 0 0 23 38 1 0 0 0 0 24 33 1 0 0 0 0 24 36 1 0 0 0 0 25 38 1 0 0 0 0 25 39 2 0 0 0 0 26 32 1 0 0 0 0 27 30 1 0 0 0 0 28 20 1 1 0 0 0 28 35 1 0 0 0 0 29 37 1 0 0 0 0 30 31 1 0 0 0 0 31 34 1 0 0 0 0 32 41 1 0 0 0 0 33 35 2 3 0 0 0 33 40 1 0 0 0 0 34 42 1 0 0 0 0 40 43 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB007060
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	3086681
ChEBI
CAS Number

Drug Properties

Molecular Weight	559.35
ALogP	-2.875
MLogP	4.21
XLogP	4.987
HDA	7
HBD	2
Rotatable Bonds	15
TPSA	84.4
RO5 Violation	1