NPASS drugs

Drug Information

Drug ID:	NPD5044
Drug Name:	Cc-401
Molecular Formula:	C22H24N6O
Canonical SMILES:	C1CCN(CC1)CCOc1cccc(c1)c1n[nH]c2c1cc(cc2)c1nc[nH]n1
Standard InCHI:	InChI=1S/C22H24N6O/c1-2-9-28(10-3-1)11-12-29-18-6-4-5-16(13-18)21-19-14-17(22-23-15-24-27-22)7-8-20(19)25-26-21/h4-8,13-15H,1-3,9-12H2,(H,25,26)(H,23,24,27)
Standard InCHIKey:	XDJCLCLBSGGNKS-UHFFFAOYSA-N
Max Developmental Stage:	Phase 2
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD5044

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	707
0.1-0.2	6171
0.2-0.3	7075
0.3-0.4	11729
0.4-0.5	3169
0.5-0.6	1588
0.6-0.7	441
0.7-0.8	9
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	0.8304	NPC180504
Intermediate Similarity	0.765	NPC130570
Intermediate Similarity	0.75	NPC476465
Intermediate Similarity	0.7296	NPC94157
Intermediate Similarity	0.7243	NPC160666
Intermediate Similarity	0.7179	NPC208284
Intermediate Similarity	0.7155	NPC132642
Intermediate Similarity	0.7126	NPC56271
Intermediate Similarity	0.7033	NPC475253
Intermediate Similarity	0.7	NPC30540

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Drug Structure

NPD5044 OpenBabel08211706322D 31 35 0 0 0 0 0 0 0 0999 V2000 7.0327 3.9945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0327 2.9945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1667 4.4945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8366 2.9945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9706 2.4945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7026 2.4945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7653 1.8171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4563 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1667 2.4945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3007 3.9945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4347 2.4945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4347 1.4945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8366 0.9945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1180 2.3523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3563 4.8203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9706 1.4945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0962 2.5602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7026 1.4945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8090 1.4013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4781 0.6581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1045 0.9945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4052 3.5113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3563 3.8203 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4052 5.1293 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9781 -0.2079 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 -1.8174 4.3203 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3007 2.9945 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5686 0.9945 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0962 6.0804 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3849 -1.1215 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 9 1 0 0 0 0 3 10 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 5 16 1 0 0 0 0 6 18 2 0 0 0 0 7 8 2 0 0 0 0 7 17 1 0 0 0 0 8 20 1 0 0 0 0 9 28 1 0 0 0 0 10 28 1 0 0 0 0 11 12 1 0 0 0 0 11 28 1 0 0 0 0 12 29 1 0 0 0 0 13 16 2 0 0 0 0 13 18 1 0 0 0 0 14 17 2 0 0 0 0 14 19 1 0 0 0 0 15 23 2 0 0 0 0 15 24 1 0 0 0 0 16 21 1 0 0 0 0 17 22 1 0 0 0 0 18 29 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 20 25 1 0 0 0 0 21 26 2 0 0 0 0 22 23 1 0 0 0 0 22 27 2 0 0 0 0 24 27 1 0 0 0 0 24 30 1 0 0 0 0 25 26 1 0 0 0 0 25 31 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DCL000079
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	10430360
ChEBI
CAS Number

Drug Properties

Molecular Weight	388.20
ALogP	-1.7993
MLogP	3.11
XLogP	4.403
HDA	6
HBD	2
Rotatable Bonds	6
TPSA	82.72
RO5 Violation	0