NPASS drugs

Drug Information

Drug ID:	NPD4344
Drug Name:
Molecular Formula:	C21H19Cl2N5O2
Canonical SMILES:	OCCn1ncc(c1)/C=C/c1[nH]nc2c1cc(cc2)O[C@@H](c1c(Cl)cncc1Cl)C
Standard InCHI:	InChI=1S/C21H19Cl2N5O2/c1-13(21-17(22)10-24-11-18(21)23)30-15-3-5-20-16(8-15)19(26-27-20)4-2-14-9-25-28(12-14)6-7-29/h2-5,8-13,29H,6-7H2,1H3,(H,26,27)/b4-2+/t13-/m1/s1
Standard InCHIKey:	GKJCVYLDJWTWQU-CXLRFSCWSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD4344

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	470
0.1-0.2	3566
0.2-0.3	9465
0.3-0.4	10607
0.4-0.5	4364
0.5-0.6	1673
0.6-0.7	684
0.7-0.8	60
0.8-0.85	1
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	0.8282	NPC180504
Intermediate Similarity	0.7593	NPC307963
Intermediate Similarity	0.7523	NPC251090
Intermediate Similarity	0.7467	NPC476465
Intermediate Similarity	0.7466	NPC176538
Intermediate Similarity	0.7454	NPC76748
Intermediate Similarity	0.7454	NPC471593
Intermediate Similarity	0.7444	NPC475774
Intermediate Similarity	0.7419	NPC92111
Intermediate Similarity	0.7407	NPC296527

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Drug Structure

NPD4344 OpenBabel08211705262D 32 35 0 0 1 0 0 0 0 0999 V2000 -2.6831 -3.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2872 -2.7770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6831 -0.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3090 -2.5691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8171 0.1910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3563 -5.6249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2517 -6.6194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8171 -1.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0084 -4.5371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2812 -4.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1472 -3.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5472 -4.0371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5491 -2.8090 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5962 -3.7281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6831 -1.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9511 -1.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4152 -4.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2812 -2.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.6180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9511 -0.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4152 -3.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5491 -4.8090 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -5.2812 -1.8090 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -6.1472 -4.3090 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5962 -5.3461 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5878 -0.8090 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 2.5472 -5.0371 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3382 -7.0261 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5491 -1.8090 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5878 -0.8090 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2337 -8.0206 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 4 2 0 0 0 0 2 14 1 0 0 0 0 3 5 2 0 0 0 0 3 15 1 0 0 0 0 4 19 1 0 0 0 0 5 20 1 0 0 0 0 6 7 1 0 0 0 0 6 28 1 0 0 0 0 7 29 1 0 0 0 0 8 15 2 0 0 0 0 8 16 1 0 0 0 0 9 14 1 0 0 0 0 9 25 2 0 0 0 0 10 17 1 0 0 0 0 10 24 2 0 0 0 0 11 18 2 0 0 0 0 11 24 1 0 0 0 0 12 14 2 0 0 0 0 12 28 1 0 0 0 0 13 1 1 6 0 0 0 13 21 1 0 0 0 0 13 30 1 0 0 0 0 15 30 1 0 0 0 0 16 19 2 0 0 0 0 16 20 1 0 0 0 0 17 21 2 0 0 0 0 17 22 1 0 0 0 0 18 21 1 0 0 0 0 18 23 1 0 0 0 0 19 26 1 0 0 0 0 20 27 2 0 0 0 0 25 28 1 0 0 0 0 26 27 1 0 0 0 0 26 31 1 0 0 0 0 29 32 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNCL003809
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	46944259
ChEBI
CAS Number

Drug Properties

Molecular Weight	443.09
ALogP	0.9589
MLogP	2.78
XLogP	3.101
HDA	6
HBD	2
Rotatable Bonds	11
TPSA	88.85
RO5 Violation	0